#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/87/2018770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018770
loop_
_publ_author_name
'Gyepesová, Dalma'
'Langer, Vratislav'
_publ_section_title
;
 Ca₁₀(CrVO₄)₆(CrVIO₄), a disordered mixed-valence chromium
 compound exhibiting inversion twinning
;
_journal_coeditor_code           BI3051
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              111
_journal_page_last               113
_journal_paper_doi               10.1107/S0108270113000723
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Ca10 (Cr O4)6 (Cr O4)'
_chemical_formula_moiety         '7(Cr O4), 10(Ca)'
_chemical_formula_sum            'Ca10 Cr7 O28'
_chemical_formula_weight         1212.80
_chemical_name_systematic
;
decacalcium hexakis[chromate(V)] chromate(VI)
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.75800(10)
_cell_length_b                   10.75800(10)
_cell_length_c                   38.0730(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.43
_cell_volume                     3816.02(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            13345
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.011
_exptl_absorpt_correction_T_max  0.6900
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    3.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.655
_refine_ls_abs_structure_details 'Flack (1983), 995 Friedel pairs'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+8.2518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                1918
_reflns_number_total             2034
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi3051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2018770
_cod_database_fobs_code          2018770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ca Ca1 0.28499(9) 0.15823(8) -0.06050(2) 0.01475(17) Uani d . 1 1
Ca Ca2 0.19733(9) -0.19629(9) 0.00064(2) 0.00867(17) Uani d . 1 1
Ca Ca3 0.38785(9) 0.18174(8) 0.034490(19) 0.00836(17) Uani d . 1 1
Ca Ca4 0.6667 0.3333 0.10044(5) 0.0110(2) Uani d S 1 3
Cr Cr1 0.31082(7) 0.13996(7) 0.132847(13) 0.00709(14) Uani d . 1 1
Cr Cr2 0.17809(7) -0.13622(7) -0.099116(13) 0.00704(14) Uani d . 1 1
Cr Cr3A 0.0000 0.0000 0.00182(5) 0.0075(6) Uani d SP 0.695(6) 3
Cr Cr3B 0.0000 0.0000 0.02671(13) 0.0118(13) Uani d SP 0.305(6) 3
O O3A 0.0000 0.0000 -0.0419(2) 0.0152(17) Uani d SP 0.695(6) 3
O O3B 0.0000 0.0000 0.0673(5) 0.019(4) Uani d SP 0.305(6) 3
O O1 0.2825(3) 0.0882(3) 0.09083(7) 0.0195(6) Uani d . 1 1
O O2 0.2354(3) 0.2354(3) 0.14633(7) 0.0147(6) Uani d . 1 1
O O3 0.2772(3) -0.0159(3) 0.15446(6) 0.0101(5) Uani d . 1 1
O O4 0.4905(3) 0.2456(3) 0.14215(8) 0.0106(6) Uani d . 1 1
O O5 0.1515(4) -0.1249(4) -0.05569(8) 0.0239(8) Uani d . 1 1
O O6 0.2564(3) -0.2373(3) -0.10949(8) 0.0107(6) Uani d . 1 1
O O7 0.3013(3) 0.0339(3) -0.11153(7) 0.0123(5) Uani d . 1 1
O O8 0.0148(3) -0.2215(3) -0.11737(7) 0.0177(6) Uani d . 1 1
O O9 -0.0044(4) 0.1451(3) 0.01383(9) 0.0171(5) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Ca1 O7 11_554 . 155.86(11) ?
O3 Ca1 O2 11_554 10_554 68.57(10) ?
O7 Ca1 O2 . 10_554 96.83(9) ?
O3 Ca1 O8 11_554 2 120.10(10) ?
O7 Ca1 O8 . 2 66.60(10) ?
O2 Ca1 O8 10_554 2 156.37(12) ?
O3 Ca1 O1 11_554 11_554 64.66(9) ?
O7 Ca1 O1 . 11_554 101.07(9) ?
O2 Ca1 O1 10_554 11_554 100.06(10) ?
O8 Ca1 O1 2 11_554 68.70(9) ?
O3 Ca1 O5 11_554 2 73.59(10) ?
O7 Ca1 O5 . 2 125.09(10) ?
O2 Ca1 O5 10_554 2 137.55(10) ?
O8 Ca1 O5 2 2 62.98(9) ?
O1 Ca1 O5 11_554 2 79.95(9) ?
O3 Ca1 O5 11_554 . 124.77(9) ?
O7 Ca1 O5 . . 64.26(9) ?
O2 Ca1 O5 10_554 . 73.07(10) ?
O8 Ca1 O5 2 . 111.07(10) ?
O1 Ca1 O5 11_554 . 162.11(12) ?
O5 Ca1 O5 2 . 116.47(16) ?
O3 Ca1 O3A 11_554 . 99.74(15) ?
O7 Ca1 O3A . . 103.35(14) ?
O2 Ca1 O3A 10_554 . 109.47(14) ?
O8 Ca1 O3A 2 . 91.32(15) ?
O1 Ca1 O3A 11_554 . 138.66(7) ?
O5 Ca1 O3A 2 . 58.72(8) ?
O5 Ca1 O3A . . 58.32(8) ?
O3 Ca1 Cr2 11_554 . 154.94(7) ?
O7 Ca1 Cr2 . . 32.47(6) ?
O2 Ca1 Cr2 10_554 . 89.15(7) ?
O8 Ca1 Cr2 2 . 84.91(7) ?
O1 Ca1 Cr2 11_554 . 133.54(7) ?
O5 Ca1 Cr2 2 . 121.74(9) ?
O5 Ca1 Cr2 . . 32.59(6) ?
O3A Ca1 Cr2 . . 76.33(9) ?
O3 Ca1 Cr1 11_554 11_554 32.81(6) ?
O7 Ca1 Cr1 . 11_554 129.89(7) ?
O2 Ca1 Cr1 10_554 11_554 82.79(7) ?
O8 Ca1 Cr1 2 11_554 94.97(7) ?
O1 Ca1 Cr1 11_554 11_554 31.88(6) ?
O5 Ca1 Cr1 2 11_554 75.48(8) ?
O5 Ca1 Cr1 . 11_554 153.94(8) ?
O3A Ca1 Cr1 . 11_554 124.13(9) ?
Cr2 Ca1 Cr1 . 11_554 159.50(4) ?
O3 Ca1 Cr2 11_554 2 95.93(7) ?
O7 Ca1 Cr2 . 2 96.60(7) ?
O2 Ca1 Cr2 10_554 2 164.17(7) ?
O8 Ca1 Cr2 2 2 31.29(7) ?
O1 Ca1 Cr2 11_554 2 69.06(7) ?
O5 Ca1 Cr2 2 2 31.88(7) ?
O5 Ca1 Cr2 . 2 120.68(8) ?
O3A Ca1 Cr2 . 2 75.39(9) ?
Cr2 Ca1 Cr2 . 2 106.69(3) ?
Cr1 Ca1 Cr2 11_554 2 82.17(2) ?
O3 Ca1 Cr3A 11_554 . 76.53(7) ?
O7 Ca1 Cr3A . . 123.67(7) ?
O2 Ca1 Cr3A 10_554 . 88.38(7) ?
O8 Ca1 Cr3A 2 . 114.63(8) ?
O1 Ca1 Cr3A 11_554 . 133.23(7) ?
O5 Ca1 Cr3A 2 . 64.30(7) ?
O5 Ca1 Cr3A . . 64.03(7) ?
O3A Ca1 Cr3A . . 26.85(16) ?
Cr2 Ca1 Cr3A . . 92.07(3) ?
Cr1 Ca1 Cr3A 11_554 . 106.44(3) ?
Cr2 Ca1 Cr3A 2 . 91.15(3) ?
O8 Ca2 O5 18_544 . 139.87(12) ?
O8 Ca2 O4 18_544 10_554 80.30(10) ?
O5 Ca2 O4 . 10_554 86.37(11) ?
O8 Ca2 O4 18_544 12_444 120.21(11) ?
O5 Ca2 O4 . 12_444 90.27(11) ?
O4 Ca2 O4 10_554 12_444 71.59(13) ?
O8 Ca2 O7 18_544 17_544 69.30(10) ?
O5 Ca2 O7 . 17_544 137.44(11) ?
O4 Ca2 O7 10_554 17_544 135.50(10) ?
O4 Ca2 O7 12_444 17_544 96.15(10) ?
O8 Ca2 O3 18_544 12_444 139.00(10) ?
O5 Ca2 O3 . 12_444 75.38(10) ?
O4 Ca2 O3 10_554 12_444 132.25(10) ?
O4 Ca2 O3 12_444 12_444 64.92(9) ?
O7 Ca2 O3 17_544 12_444 69.70(9) ?
O8 Ca2 O9 18_544 3 80.92(11) ?
O5 Ca2 O9 . 3 75.01(12) ?
O4 Ca2 O9 10_554 3 122.89(9) ?
O4 Ca2 O9 12_444 3 157.66(10) ?
O7 Ca2 O9 17_544 3 84.25(10) ?
O3 Ca2 O9 12_444 3 94.69(9) ?
O8 Ca2 O2 18_544 10_554 72.83(8) ?
O5 Ca2 O2 . 10_554 67.96(9) ?
O4 Ca2 O2 10_554 10_554 58.39(9) ?
O4 Ca2 O2 12_444 10_554 125.62(9) ?
O7 Ca2 O2 17_544 10_554 133.97(9) ?
O3 Ca2 O2 12_444 10_554 141.28(10) ?
O9 Ca2 O2 3 10_554 64.58(9) ?
O8 Ca2 Cr1 18_544 12_444 141.77(9) ?
O5 Ca2 Cr1 . 12_444 77.79(8) ?
O4 Ca2 Cr1 10_554 12_444 100.61(7) ?
O4 Ca2 Cr1 12_444 12_444 32.43(7) ?
O7 Ca2 Cr1 17_544 12_444 85.51(7) ?
O3 Ca2 Cr1 12_444 12_444 32.92(6) ?
O9 Ca2 Cr1 3 12_444 125.96(7) ?
O2 Ca2 Cr1 10_554 12_444 140.00(6) ?
O8 Ca2 Cr1 18_544 10_554 75.14(8) ?
O5 Ca2 Cr1 . 10_554 75.14(8) ?
O4 Ca2 Cr1 10_554 10_554 28.77(7) ?
O4 Ca2 Cr1 12_444 10_554 98.21(7) ?
O7 Ca2 Cr1 17_544 10_554 144.22(7) ?
O3 Ca2 Cr1 12_444 10_554 145.74(7) ?
O9 Ca2 Cr1 3 10_554 94.18(7) ?
O2 Ca2 Cr1 10_554 10_554 29.62(6) ?
Cr1 Ca2 Cr1 12_444 10_554 122.33(3) ?
O8 Ca2 Ca4 18_544 10_554 114.58(8) ?
O5 Ca2 Ca4 . 10_554 72.00(9) ?
O4 Ca2 Ca4 10_554 10_554 38.73(7) ?
O4 Ca2 Ca4 12_444 10_554 38.78(7) ?
O7 Ca2 Ca4 17_544 10_554 132.54(7) ?
O3 Ca2 Ca4 12_444 10_554 93.53(6) ?
O9 Ca2 Ca4 3 10_554 142.64(9) ?
O2 Ca2 Ca4 10_554 10_554 86.87(6) ?
Cr1 Ca2 Ca4 12_444 10_554 62.676(18) ?
Cr1 Ca2 Ca4 10_554 10_554 60.822(16) ?
O8 Ca2 Cr2 18_544 17_544 77.25(8) ?
O5 Ca2 Cr2 . 17_544 140.63(8) ?
O4 Ca2 Cr2 10_554 17_544 119.65(7) ?
O4 Ca2 Cr2 12_444 17_544 73.18(8) ?
O7 Ca2 Cr2 17_544 17_544 23.69(6) ?
O3 Ca2 Cr2 12_444 17_544 65.26(6) ?
O9 Ca2 Cr2 3 17_544 107.69(8) ?
O2 Ca2 Cr2 10_554 17_544 149.90(6) ?
Cr1 Ca2 Cr2 12_444 17_544 69.150(19) ?
Cr1 Ca2 Cr2 10_554 17_544 141.28(3) ?
Ca4 Ca2 Cr2 10_554 17_544 108.85(3) ?
O3 Ca3 O1 11_554 . 140.50(10) ?
O3 Ca3 O2 11_554 10_554 70.30(10) ?
O1 Ca3 O2 . 10_554 139.16(11) ?
O3 Ca3 O6 11_554 16_554 84.89(10) ?
O1 Ca3 O6 . 16_554 94.64(11) ?
O2 Ca3 O6 10_554 16_554 118.65(11) ?
O3 Ca3 O9 11_554 3 82.67(11) ?
O1 Ca3 O9 . 3 82.45(11) ?
O2 Ca3 O9 10_554 3 75.68(10) ?
O6 Ca3 O9 16_554 3 156.26(10) ?
O3 Ca3 O6 11_554 18_544 131.27(10) ?
O1 Ca3 O6 . 18_544 84.30(10) ?
O2 Ca3 O6 10_554 18_544 85.60(10) ?
O6 Ca3 O6 16_554 18_544 70.17(14) ?
O9 Ca3 O6 3 18_544 132.42(10) ?
O3 Ca3 O7 11_554 16_554 67.06(9) ?
O1 Ca3 O7 . 16_554 77.38(9) ?
O2 Ca3 O7 10_554 16_554 136.91(10) ?
O6 Ca3 O7 16_554 16_554 63.67(9) ?
O9 Ca3 O7 3 16_554 92.81(9) ?
O6 Ca3 O7 18_544 16_554 128.17(9) ?
O3 Ca3 O8 11_554 18_544 140.88(9) ?
O1 Ca3 O8 . 18_544 66.01(10) ?
O2 Ca3 O8 10_554 18_544 74.58(8) ?
O6 Ca3 O8 16_554 18_544 127.95(10) ?
O9 Ca3 O8 3 18_544 72.33(10) ?
O6 Ca3 O8 18_544 18_544 60.54(10) ?
O7 Ca3 O8 16_554 18_544 141.72(9) ?
O3 Ca3 Cr2 11_554 16_554 74.23(7) ?
O1 Ca3 Cr2 . 16_554 84.84(8) ?
O2 Ca3 Cr2 10_554 16_554 135.89(8) ?
O6 Ca3 Cr2 16_554 16_554 31.71(7) ?
O9 Ca3 Cr2 3 16_554 124.76(7) ?
O6 Ca3 Cr2 18_544 16_554 99.09(7) ?
O7 Ca3 Cr2 16_554 16_554 31.97(6) ?
O8 Ca3 Cr2 18_544 16_554 144.89(6) ?
O3 Ca3 Cr2 11_554 18_544 150.08(7) ?
O1 Ca3 Cr2 . 18_544 69.21(7) ?
O2 Ca3 Cr2 10_554 18_544 82.44(7) ?
O6 Ca3 Cr2 16_554 18_544 98.09(8) ?
O9 Ca3 Cr2 3 18_544 102.78(8) ?
O6 Ca3 Cr2 18_544 18_544 30.55(7) ?
O7 Ca3 Cr2 16_554 18_544 140.51(6) ?
O8 Ca3 Cr2 18_544 18_544 30.46(6) ?
Cr2 Ca3 Cr2 16_554 18_544 121.98(3) ?
O3 Ca3 Ca4 11_554 . 122.79(7) ?
O1 Ca3 Ca4 . . 71.32(8) ?
O2 Ca3 Ca4 10_554 . 119.86(8) ?
O6 Ca3 Ca4 16_554 . 38.94(8) ?
O9 Ca3 Ca4 3 . 152.63(9) ?
O6 Ca3 Ca4 18_544 . 39.09(7) ?
O7 Ca3 Ca4 16_554 . 89.09(6) ?
O8 Ca3 Ca4 18_544 . 89.50(6) ?
Cr2 Ca3 Ca4 16_554 . 61.709(17) ?
Cr2 Ca3 Ca4 18_544 . 61.014(17) ?
O3 Ca3 Cr3B 11_554 . 81.86(9) ?
O1 Ca3 Cr3B . . 70.86(10) ?
O2 Ca3 Cr3B 10_554 . 96.52(10) ?
O6 Ca3 Cr3B 16_554 . 135.24(8) ?
O9 Ca3 Cr3B 3 . 22.41(9) ?
O6 Ca3 Cr3B 18_544 . 144.29(8) ?
O7 Ca3 Cr3B 16_554 . 71.79(6) ?
O8 Ca3 Cr3B 18_544 . 85.57(7) ?
Cr2 Ca3 Cr3B 16_554 . 103.62(4) ?
Cr2 Ca3 Cr3B 18_544 . 114.18(4) ?
Ca4 Ca3 Cr3B . . 140.45(8) ?
O4 Ca4 O4 2_655 3_665 76.98(12) ?
O4 Ca4 O4 2_655 . 76.98(12) ?
O4 Ca4 O4 3_665 . 76.98(12) ?
O4 Ca4 O6 2_655 17_654 105.92(9) ?
O4 Ca4 O6 3_665 17_654 102.53(9) ?
O4 Ca4 O6 . 17_654 176.93(11) ?
O4 Ca4 O6 2_655 18_544 102.53(9) ?
O4 Ca4 O6 3_665 18_544 176.93(11) ?
O4 Ca4 O6 . 18_544 105.92(9) ?
O6 Ca4 O6 17_654 18_544 74.63(12) ?
O4 Ca4 O6 2_655 16_554 176.93(11) ?
O4 Ca4 O6 3_665 16_554 105.92(9) ?
O4 Ca4 O6 . 16_554 102.53(9) ?
O6 Ca4 O6 17_654 16_554 74.63(12) ?
O6 Ca4 O6 18_544 16_554 74.63(12) ?
O4 Ca4 Cr2 2_655 17_654 87.33(7) ?
O4 Ca4 Cr2 3_665 17_654 82.61(7) ?
O4 Ca4 Cr2 . 17_654 156.54(9) ?
O6 Ca4 Cr2 17_654 17_654 24.74(7) ?
O6 Ca4 Cr2 18_544 17_654 94.35(8) ?
O6 Ca4 Cr2 16_554 17_654 94.04(8) ?
O4 Ca4 Cr2 2_655 18_544 82.61(7) ?
O4 Ca4 Cr2 3_665 18_544 156.54(9) ?
O4 Ca4 Cr2 . 18_544 87.33(7) ?
O6 Ca4 Cr2 17_654 18_544 94.04(8) ?
O6 Ca4 Cr2 18_544 18_544 24.74(7) ?
O6 Ca4 Cr2 16_554 18_544 94.35(7) ?
Cr2 Ca4 Cr2 17_654 18_544 108.07(3) ?
O4 Ca4 Cr2 2_655 16_554 156.54(9) ?
O4 Ca4 Cr2 3_665 16_554 87.33(7) ?
O4 Ca4 Cr2 . 16_554 82.61(7) ?
O6 Ca4 Cr2 17_654 16_554 94.35(7) ?
O6 Ca4 Cr2 18_544 16_554 94.04(8) ?
O6 Ca4 Cr2 16_554 16_554 24.74(7) ?
Cr2 Ca4 Cr2 17_654 16_554 108.07(3) ?
Cr2 Ca4 Cr2 18_544 16_554 108.07(3) ?
O4 Ca4 Cr1 2_655 2_655 23.80(7) ?
O4 Ca4 Cr1 3_665 2_655 93.65(8) ?
O4 Ca4 Cr1 . 2_655 97.15(8) ?
O6 Ca4 Cr1 17_654 2_655 85.90(6) ?
O6 Ca4 Cr1 18_544 2_655 85.01(6) ?
O6 Ca4 Cr1 16_554 2_655 154.81(9) ?
Cr2 Ca4 Cr1 17_654 2_655 72.538(17) ?
Cr2 Ca4 Cr1 18_544 2_655 70.851(16) ?
Cr2 Ca4 Cr1 16_554 2_655 178.92(3) ?
O4 Ca4 Cr1 2_655 3_665 97.15(8) ?
O4 Ca4 Cr1 3_665 3_665 23.80(7) ?
O4 Ca4 Cr1 . 3_665 93.65(8) ?
O6 Ca4 Cr1 17_654 3_665 85.01(6) ?
O6 Ca4 Cr1 18_544 3_665 154.81(9) ?
O6 Ca4 Cr1 16_554 3_665 85.90(6) ?
Cr2 Ca4 Cr1 17_654 3_665 70.853(16) ?
Cr2 Ca4 Cr1 18_544 3_665 178.92(3) ?
Cr2 Ca4 Cr1 16_554 3_665 72.539(17) ?
Cr1 Ca4 Cr1 2_655 3_665 108.54(3) ?
O4 Ca4 Cr1 2_655 . 93.65(8) ?
O4 Ca4 Cr1 3_665 . 97.15(8) ?
O4 Ca4 Cr1 . . 23.80(7) ?
O6 Ca4 Cr1 17_654 . 154.81(9) ?
O6 Ca4 Cr1 18_544 . 85.90(6) ?
O6 Ca4 Cr1 16_554 . 85.01(6) ?
Cr2 Ca4 Cr1 17_654 . 178.92(3) ?
Cr2 Ca4 Cr1 18_544 . 72.541(17) ?
Cr2 Ca4 Cr1 16_554 . 70.853(17) ?
Cr1 Ca4 Cr1 2_655 . 108.54(3) ?
Cr1 Ca4 Cr1 3_665 . 108.54(3) ?
O1 Cr1 O2 . . 115.72(15) y
O1 Cr1 O3 . . 102.52(14) y
O1 Cr1 O4 . . 112.02(15) y
O2 Cr1 O3 . . 121.04(14) y
O2 Cr1 O4 . . 105.11(14) y
O4 Cr1 O3 . . 99.38(13) y
O1 Cr1 Ca1 . 17_544 55.02(11) ?
O2 Cr1 Ca1 . 17_544 137.31(11) ?
O4 Cr1 Ca1 . 17_544 117.00(10) ?
O3 Cr1 Ca1 . 17_544 47.56(9) ?
O1 Cr1 Ca2 . 18_544 110.00(11) ?
O2 Cr1 Ca2 . 18_544 133.87(10) ?
O4 Cr1 Ca2 . 18_544 49.46(9) ?
O3 Cr1 Ca2 . 18_544 50.71(9) ?
Ca1 Cr1 Ca2 17_544 18_544 75.87(3) ?
O1 Cr1 Ca2 . 16_554 129.41(12) ?
O2 Cr1 Ca2 . 16_554 62.40(11) ?
O4 Cr1 Ca2 . 16_554 42.73(9) ?
O3 Cr1 Ca2 . 16_554 121.80(9) ?
Ca1 Cr1 Ca2 17_544 16_554 159.25(3) ?
Ca2 Cr1 Ca2 18_544 16_554 84.30(4) ?
O1 Cr1 Ca4 . . 79.96(11) ?
O2 Cr1 Ca4 . . 117.33(10) ?
O4 Cr1 Ca4 . . 32.41(11) ?
O3 Cr1 Ca4 . . 111.99(10) ?
Ca1 Cr1 Ca4 17_544 . 102.58(2) ?
Ca2 Cr1 Ca4 18_544 . 64.54(3) ?
Ca2 Cr1 Ca4 16_554 . 62.54(2) ?
O1 Cr1 Ca1 . 16_554 84.32(11) ?
O2 Cr1 Ca1 . 16_554 34.17(9) ?
O4 Cr1 Ca1 . 16_554 107.47(9) ?
O3 Cr1 Ca1 . 16_554 147.48(10) ?
Ca1 Cr1 Ca1 17_544 16_554 127.73(3) ?
Ca2 Cr1 Ca1 18_544 16_554 155.68(3) ?
Ca2 Cr1 Ca1 16_554 16_554 71.55(2) ?
Ca4 Cr1 Ca1 . 16_554 100.47(2) ?
O8 Cr2 O5 . . 106.06(15) y
O8 Cr2 O7 . . 120.89(14) y
O5 Cr2 O7 . . 105.20(14) y
O8 Cr2 O6 . . 105.61(15) y
O5 Cr2 O6 . . 115.04(17) y
O7 Cr2 O6 . . 104.56(13) y
O8 Cr2 Ca1 . . 120.14(11) ?
O5 Cr2 Ca1 . . 57.34(11) ?
O7 Cr2 Ca1 . . 49.53(9) ?
O6 Cr2 Ca1 . . 134.11(10) ?
O8 Cr2 Ca1 . 3 51.96(10) ?
O5 Cr2 Ca1 . 3 54.50(11) ?
O7 Cr2 Ca1 . 3 135.81(10) ?
O6 Cr2 Ca1 . 3 119.51(9) ?
Ca1 Cr2 Ca1 . 3 93.22(4) ?
O8 Cr2 Ca3 . 10_554 129.76(10) ?
O5 Cr2 Ca3 . 10_554 123.34(12) ?
O7 Cr2 Ca3 . 10_554 57.14(10) ?
O6 Cr2 Ca3 . 10_554 47.44(8) ?
Ca1 Cr2 Ca3 . 10_554 95.70(3) ?
Ca1 Cr2 Ca3 3 10_554 166.36(3) ?
O8 Cr2 Ca3 . 12_444 60.26(11) ?
O5 Cr2 Ca3 . 12_444 117.10(11) ?
O7 Cr2 Ca3 . 12_444 135.70(9) ?
O6 Cr2 Ca3 . 12_444 46.39(9) ?
Ca1 Cr2 Ca3 . 12_444 174.43(3) ?
Ca1 Cr2 Ca3 3 12_444 82.88(3) ?
Ca3 Cr2 Ca3 10_554 12_444 87.45(3) ?
O8 Cr2 Ca4 . 10_554 120.09(11) ?
O5 Cr2 Ca4 . 10_554 81.02(14) ?
O7 Cr2 Ca4 . 10_554 113.41(9) ?
O6 Cr2 Ca4 . 10_554 34.10(11) ?
Ca1 Cr2 Ca4 . 10_554 113.33(3) ?
Ca1 Cr2 Ca4 3 10_554 102.22(3) ?
Ca3 Cr2 Ca4 10_554 10_554 64.71(3) ?
Ca3 Cr2 Ca4 12_444 10_554 63.92(2) ?
O8 Cr2 Ca2 . 11_554 86.90(10) ?
O5 Cr2 Ca2 . 11_554 128.07(12) ?
O7 Cr2 Ca2 . 11_554 35.17(9) ?
O6 Cr2 Ca2 . 11_554 108.79(10) ?
Ca1 Cr2 Ca2 . 11_554 72.48(2) ?
Ca1 Cr2 Ca2 3 11_554 122.06(3) ?
Ca3 Cr2 Ca2 10_554 11_554 70.69(2) ?
Ca3 Cr2 Ca2 12_444 11_554 112.96(3) ?
Ca4 Cr2 Ca2 10_554 11_554 135.35(3) ?
Cr3B Cr3A O3A . . 180.0 ?
Cr3B Cr3A O9 . . 73.91(13) ?
O3A Cr3A O9 . . 106.09(13) yes
Cr3B Cr3A O9 . . 73.91(13) ?
O3A Cr3A O9 . 3 106.09(13) ?
O9 Cr3A O9 . 3 112.63(11) ?
Cr3B Cr3A O9 . 2 73.91(13) ?
O3A Cr3A O9 . 2 106.09(13) ?
O9 Cr3A O9 . 2 112.63(11) yes
O9 Cr3A O9 3 2 112.63(11) ?
Cr3B Cr3A Ca1 . . 131.73(3) ?
O3A Cr3A Ca1 . . 48.27(3) ?
O9 Cr3A Ca1 . . 99.05(12) ?
O9 Cr3A Ca1 3 . 65.01(12) ?
O9 Cr3A Ca1 2 . 144.94(13) ?
Cr3B Cr3A Ca1 . 2 131.73(3) ?
O3A Cr3A Ca1 . 2 48.27(3) ?
O9 Cr3A Ca1 . 2 65.01(12) ?
O9 Cr3A Ca1 3 2 144.94(13) ?
O9 Cr3A Ca1 2 2 99.05(12) ?
Ca1 Cr3A Ca1 . 2 80.53(4) ?
Cr3B Cr3A Ca1 . 3 131.73(3) ?
O3A Cr3A Ca1 . 3 48.27(3) ?
O9 Cr3A Ca1 . 3 144.94(13) ?
O9 Cr3A Ca1 3 3 99.05(12) ?
O9 Cr3A Ca1 2 3 65.01(12) ?
Ca1 Cr3A Ca1 . 3 80.53(4) ?
Ca1 Cr3A Ca1 2 3 80.52(4) ?
Cr3B Cr3A Ca2 . 2 90.71(3) ?
O3A Cr3A Ca2 . 2 89.29(3) ?
O9 Cr3A Ca2 . 2 35.25(12) ?
O9 Cr3A Ca2 3 2 88.86(12) ?
O9 Cr3A Ca2 2 2 147.88(13) ?
Ca1 Cr3A Ca2 . 2 65.12(2) ?
Ca1 Cr3A Ca2 2 2 70.09(2) ?
Ca1 Cr3A Ca2 3 2 137.44(5) ?
Cr3B Cr3A Ca2 . . 90.70(3) ?
O3A Cr3A Ca2 . . 89.30(3) ?
O9 Cr3A Ca2 . . 147.87(13) ?
O9 Cr3A Ca2 3 . 35.24(12) ?
O9 Cr3A Ca2 2 . 88.86(12) ?
Ca1 Cr3A Ca2 . . 70.10(2) ?
Ca1 Cr3A Ca2 2 . 137.44(5) ?
Ca1 Cr3A Ca2 3 . 65.12(2) ?
Ca2 Cr3A Ca2 2 . 119.9850(10) ?
Cr3B Cr3A Ca2 . 3 90.71(3) ?
O3A Cr3A Ca2 . 3 89.29(3) ?
O9 Cr3A Ca2 . 3 88.86(12) ?
O9 Cr3A Ca2 3 3 147.87(13) ?
O9 Cr3A Ca2 2 3 35.24(12) ?
Ca1 Cr3A Ca2 . 3 137.44(5) ?
Ca1 Cr3A Ca2 2 3 65.12(2) ?
Ca1 Cr3A Ca2 3 3 70.09(2) ?
Ca2 Cr3A Ca2 2 3 119.9850(10) ?
Ca2 Cr3A Ca2 . 3 119.9850(10) ?
Cr3A Cr3B O3B . . 180.0 ?
Cr3A Cr3B O9 . . 72.8(2) ?
O3B Cr3B O9 . . 107.2(2) yes
Cr3A Cr3B O9 . 3 72.8(2) ?
O3B Cr3B O9 . 3 107.2(2) ?
O9 Cr3B O9 . 3 111.66(18) yes
Cr3A Cr3B O9 . 2 72.8(2) ?
O3B Cr3B O9 . 2 107.2(2) ?
O9 Cr3B O9 . 2 111.66(18) ?
O9 Cr3B O9 3 2 111.66(18) ?
Cr3A Cr3B Ca3 . . 94.68(8) ?
O3B Cr3B Ca3 . . 85.32(8) ?
O9 Cr3B Ca3 . . 94.77(12) ?
O9 Cr3B Ca3 3 . 34.06(13) ?
O9 Cr3B Ca3 2 . 144.85(14) ?
Cr3A Cr3B Ca3 . 2 94.68(8) ?
O3B Cr3B Ca3 . 2 85.32(8) ?
O9 Cr3B Ca3 . 2 34.06(13) ?
O9 Cr3B Ca3 3 2 144.85(14) ?
O9 Cr3B Ca3 2 2 94.77(12) ?
Ca3 Cr3B Ca3 . 2 119.34(2) ?
Cr3A Cr3B Ca3 . 3 94.68(8) ?
O3B Cr3B Ca3 . 3 85.32(8) ?
O9 Cr3B Ca3 . 3 144.84(14) ?
O9 Cr3B Ca3 3 3 94.77(12) ?
O9 Cr3B Ca3 2 3 34.06(13) ?
Ca3 Cr3B Ca3 . 3 119.34(2) ?
Ca3 Cr3B Ca3 2 3 119.34(2) ?
Cr3A O3A Ca1 . . 104.88(16) ?
Cr3A O3A Ca1 . 2 104.88(16) ?
Ca1 O3A Ca1 . 2 113.65(13) ?
Cr3A O3A Ca1 . 3 104.88(16) ?
Ca1 O3A Ca1 . 3 113.65(13) ?
Ca1 O3A Ca1 2 3 113.64(13) ?
Cr1 O1 Ca3 . . 138.31(18) ?
Cr1 O1 Ca1 . 17_544 93.10(12) ?
Ca3 O1 Ca1 . 17_544 118.96(12) ?
Cr1 O2 Ca3 . 16_554 136.61(15) ?
Cr1 O2 Ca1 . 16_554 123.73(14) ?
Ca3 O2 Ca1 16_554 16_554 99.64(11) ?
Cr1 O2 Ca2 . 16_554 87.98(12) ?
Ca3 O2 Ca2 16_554 16_554 86.96(9) ?
Ca1 O2 Ca2 16_554 16_554 97.55(9) ?
Cr1 O3 Ca3 . 17_544 134.78(15) ?
Cr1 O3 Ca1 . 17_544 99.63(11) ?
Ca3 O3 Ca1 17_544 17_544 105.41(10) ?
Cr1 O3 Ca2 . 18_544 96.38(12) ?
Ca3 O3 Ca2 17_544 18_544 110.90(10) ?
Ca1 O3 Ca2 17_544 18_544 107.19(11) ?
Cr1 O4 Ca4 . . 123.79(16) ?
Cr1 O4 Ca2 . 16_554 108.49(13) ?
Ca4 O4 Ca2 . 16_554 99.67(10) ?
Cr1 O4 Ca2 . 18_544 98.11(12) ?
Ca4 O4 Ca2 . 18_544 99.29(10) ?
Ca2 O4 Ca2 16_554 18_544 130.05(13) ?
Cr2 O5 Ca2 . . 141.0(2) ?
Cr2 O5 Ca1 . 3 93.62(13) ?
Ca2 O5 Ca1 . 3 101.66(11) ?
Cr2 O5 Ca1 . . 90.08(13) ?
Ca2 O5 Ca1 . . 110.41(11) ?
Ca1 O5 Ca1 3 . 122.56(16) ?
Cr2 O6 Ca4 . 10_554 121.16(16) ?
Cr2 O6 Ca3 . 10_554 100.86(11) ?
Ca4 O6 Ca3 10_554 10_554 99.97(11) ?
Cr2 O6 Ca3 . 12_444 103.06(12) ?
Ca4 O6 Ca3 10_554 12_444 98.81(10) ?
Ca3 O6 Ca3 10_554 12_444 135.61(14) ?
Cr2 O7 Ca1 . . 97.99(12) ?
Cr2 O7 Ca2 . 11_554 121.14(13) ?
Ca1 O7 Ca2 . 11_554 111.84(11) ?
Cr2 O7 Ca3 . 10_554 90.88(11) ?
Ca1 O7 Ca3 . 10_554 134.21(11) ?
Ca2 O7 Ca3 11_554 10_554 101.04(10) ?
Cr2 O8 Ca2 . 12_444 150.77(16) ?
Cr2 O8 Ca1 . 3 96.75(12) ?
Ca2 O8 Ca1 12_444 3 111.10(12) ?
Cr2 O8 Ca3 . 12_444 89.29(13) ?
Ca2 O8 Ca3 12_444 12_444 91.64(10) ?
Ca1 O8 Ca3 3 12_444 105.39(10) ?
Cr3A O9 Cr3B . . 33.27(14) ?
Cr3A O9 Ca3 . 2 137.80(19) ?
Cr3B O9 Ca3 . 2 123.5(2) ?
Cr3A O9 Ca2 . 2 122.44(17) ?
Cr3B O9 Ca2 . 2 130.38(18) ?
Ca3 O9 Ca2 2 2 98.63(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O3 11_554 2.364(3) y
Ca1 O7 . 2.414(3) y
Ca1 O2 10_554 2.502(3) y
Ca1 O8 2 2.537(3) y
Ca1 O1 11_554 2.592(3) y
Ca1 O5 2 2.609(3) y
Ca1 O5 . 2.646(3) y
Ca1 O3A . 2.753(2) y
Ca1 Cr2 . 3.1426(9) ?
Ca1 Cr1 11_554 3.1586(10) ?
Ca1 Cr2 2 3.1985(10) ?
Ca1 Cr3A . 3.5650(15) ?
Ca2 O8 18_544 2.339(3) y
Ca2 O5 . 2.410(3) y
Ca2 O4 10_554 2.424(3) y
Ca2 O4 12_444 2.437(3) y
Ca2 O7 17_544 2.442(3) y
Ca2 O3 12_444 2.472(3) y
Ca2 O9 3 2.508(3) y
Ca2 O2 10_554 3.004(3) ?
Ca2 Cr1 12_444 3.1745(9) ?
Ca2 Cr1 10_554 3.3878(10) ?
Ca2 Ca4 10_554 3.5990(14) ?
Ca2 Cr2 17_544 3.6293(10) ?
Ca3 O3 11_554 2.354(3) ?
Ca3 O1 . 2.400(3) y
Ca3 O2 10_554 2.411(3) y
Ca3 O6 16_554 2.413(3) y
Ca3 O9 3 2.438(3) y
Ca3 O6 18_544 2.453(3) y
Ca3 O7 16_554 2.703(3) y
Ca3 O8 18_544 2.865(3) y
Ca3 Cr2 16_554 3.2172(10) ?
Ca3 Cr2 18_544 3.2996(10) ?
Ca3 Ca4 . 3.6151(14) ?
Ca3 Cr3B . 3.6280(10) ?
Ca4 O4 2_655 2.284(3) yes
Ca4 O4 3_665 2.284(3) yes
Ca4 O4 . 2.284(3) yes
Ca4 O6 17_654 2.307(3) yes
Ca4 O6 18_544 2.307(3) yes
Ca4 O6 16_554 2.307(3) yes
Ca4 Cr2 17_654 3.5207(9) ?
Ca4 Cr2 18_544 3.5207(9) ?
Ca4 Cr2 16_554 3.5206(9) ?
Ca4 Cr1 2_655 3.5414(9) ?
Ca4 Cr1 3_665 3.5414(9) ?
Ca4 Cr1 . 3.5414(9) ?
Cr1 O1 . 1.671(3) yes
Cr1 O2 . 1.675(3) yes
Cr1 O4 . 1.719(3) yes
Cr1 O3 . 1.736(3) yes
Cr1 Ca1 17_544 3.1588(10) ?
Cr1 Ca2 18_544 3.1744(9) ?
Cr1 Ca2 16_554 3.3877(10) ?
Cr1 Ca1 16_554 3.7043(10) ?
Cr2 O8 . 1.673(3) yes
Cr2 O5 . 1.693(3) yes
Cr2 O7 . 1.704(3) yes
Cr2 O6 . 1.722(3) yes
Cr2 Ca1 3 3.1984(10) ?
Cr2 Ca3 10_554 3.2173(10) ?
Cr2 Ca3 12_444 3.2996(10) ?
Cr2 Ca4 10_554 3.5207(9) ?
Cr2 Ca2 11_554 3.6295(10) ?
Cr3A Cr3B . 0.947(4) yes
Cr3A O3A . 1.666(8) yes
Cr3A O9 . 1.650(2) yes
Cr3A O9 3 1.650(2) ?
Cr3A O9 2 1.650(2) ?
Cr3A Ca1 2 3.5651(15) ?
Cr3A Ca1 3 3.5651(15) ?
Cr3A Ca2 2 3.6674(9) ?
Cr3A Ca2 3 3.6675(9) ?
Cr3B O3B . 1.547(18) yes
Cr3B O9 . 1.659(3) yes
Cr3B O9 3 1.659(3) ?
Cr3B O9 2 1.659(3) ?
Cr3B Ca3 2 3.6280(10) ?
Cr3B Ca3 3 3.6280(10) ?
O3A Ca1 2 2.753(2) ?
O3A Ca1 3 2.753(2) ?
O1 Ca1 17_544 2.592(3) ?
O2 Ca3 16_554 2.410(3) ?
O2 Ca1 16_554 2.502(3) ?
O2 Ca2 16_554 3.004(3) ?
O3 Ca3 17_544 2.354(3) ?
O3 Ca1 17_544 2.365(3) ?
O3 Ca2 18_544 2.472(3) ?
O4 Ca2 16_554 2.424(3) ?
O4 Ca2 18_544 2.437(3) ?
O5 Ca1 3 2.609(3) ?
O6 Ca4 10_554 2.307(3) ?
O6 Ca3 10_554 2.413(3) ?
O6 Ca3 12_444 2.453(3) ?
O7 Ca2 11_554 2.443(3) ?
O7 Ca3 10_554 2.703(3) ?
O8 Ca2 12_444 2.339(3) ?
O8 Ca1 3 2.537(3) ?
O8 Ca3 12_444 2.865(3) ?
O9 Ca3 2 2.438(3) ?
O9 Ca2 2 2.508(3) ?
