#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/39/2013915.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_2013915
loop_
_publ_author_name
'Annika K. Eriksson'
'Barbara M. Casari'
'Langer, Vratislav'
_publ_section_title
;
 Dirubidium aquapentachlorochromate(III) and dicaesium
 aquapentachlorochromate(III)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i40
_journal_page_last               i42
_journal_paper_doi               10.1107/S0108270104002987
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Cs2 [Cr Cl5 (H2 O)]'
_chemical_formula_moiety         'Cs2 Cr Cl5 O H2'
_chemical_formula_sum            'Cl5 Cr Cs2 H2 O'
_chemical_formula_weight         513.09
_chemical_name_systematic
;
Cesium aquapentachlorochromate(III)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3868(3)
_cell_length_b                   17.1107(7)
_cell_length_c                   7.9848(4)
_cell_measurement_reflns_used    3038
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.93
_cell_measurement_theta_min      2.38
_cell_volume                     1009.23(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 1K 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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7414
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.498
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red--violet
_exptl_crystal_density_diffrn    3.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic octahedron'
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.882
_refine_diff_density_min         -1.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0498
_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)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                686
_reflns_number_total             883
_reflns_threshold_expression     I>2σI
_cod_data_source_file            bc1030.cif
_cod_data_source_block           II
_cod_database_code               2013915
_cod_database_fobs_code          2013915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cs1 0.0000 0.46927(6) 0.2500 0.0201(3) Uani d S 1 . . Cs
Cs2 0.0000 0.24580(5) -0.2500 0.0201(3) Uani d S 1 . . Cs
Cr 0.5000 0.61615(12) 0.2500 0.0093(4) Uani d S 1 . . Cr
Cl1 0.7222(3) 0.61091(11) 0.4586(3) 0.0213(4) Uani d . 1 . . Cl
Cl2 0.5000 0.7510(2) 0.2500 0.0169(7) Uani d S 1 . . Cl
O 0.5000 0.4955(5) 0.2500 0.0087(18) Uiso d S 1 . . O
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Cs Cs -0.3680 2.1192 '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
Cl1 Cs1 Cl1 11_465 9_666 132.29(7)
Cl1 Cs1 Cl1 11_465 4_466 86.62(7)
Cl1 Cs1 Cl1 9_666 4_466 74.44(8)
Cl1 Cs1 Cl1 11_465 2_664 74.44(8)
Cl1 Cs1 Cl1 9_666 2_664 86.62(7)
Cl1 Cs1 Cl1 4_466 2_664 132.29(7)
Cl1 Cs1 Cl1 11_465 12_655 159.74(5)
Cl1 Cs1 Cl1 9_666 12_655 66.96(6)
Cl1 Cs1 Cl1 4_466 12_655 107.51(4)
Cl1 Cs1 Cl1 2_664 12_655 104.23(6)
Cl1 Cs1 Cl1 11_465 3_655 107.51(4)
Cl1 Cs1 Cl1 9_666 3_655 104.23(6)
Cl1 Cs1 Cl1 4_466 3_655 159.74(5)
Cl1 Cs1 Cl1 2_664 3_655 66.96(6)
Cl1 Cs1 Cl1 12_655 3_655 55.36(7)
Cl1 Cs1 Cl1 11_465 10_456 66.96(6)
Cl1 Cs1 Cl1 9_666 10_456 159.74(5)
Cl1 Cs1 Cl1 4_466 10_456 104.23(6)
Cl1 Cs1 Cl1 2_664 10_456 107.51(4)
Cl1 Cs1 Cl1 12_655 10_456 94.96(7)
Cl1 Cs1 Cl1 3_655 10_456 69.81(7)
Cl1 Cs1 Cl1 11_465 1_455 104.23(6)
Cl1 Cs1 Cl1 9_666 1_455 107.51(4)
Cl1 Cs1 Cl1 4_466 1_455 66.96(6)
Cl1 Cs1 Cl1 2_664 1_455 159.74(5)
Cl1 Cs1 Cl1 12_655 1_455 69.81(7)
Cl1 Cs1 Cl1 3_655 1_455 94.96(7)
Cl1 Cs1 Cl1 10_456 1_455 55.36(7)
Cl1 Cs1 O 11_465 . 130.49(8)
Cl1 Cs1 O 9_666 . 56.52(9)
Cl1 Cs1 O 4_466 . 130.49(8)
Cl1 Cs1 O 2_664 . 56.52(9)
Cl1 Cs1 O 12_655 . 49.48(12)
Cl1 Cs1 O 3_655 . 49.48(12)
Cl1 Cs1 O 10_456 . 119.10(13)
Cl1 Cs1 O 1_455 . 119.10(13)
Cl1 Cs1 O 11_465 1_455 56.52(9)
Cl1 Cs1 O 9_666 1_455 130.49(8)
Cl1 Cs1 O 4_466 1_455 56.52(9)
Cl1 Cs1 O 2_664 1_455 130.49(8)
Cl1 Cs1 O 12_655 1_455 119.10(13)
Cl1 Cs1 O 3_655 1_455 119.10(13)
Cl1 Cs1 O 10_456 1_455 49.48(12)
Cl1 Cs1 O 1_455 1_455 49.48(12)
O Cs1 O . 1_455 166.1(3)
Cl1 Cs1 Cl2 11_465 5_445 66.14(4)
Cl1 Cs1 Cl2 9_666 5_445 66.14(4)
Cl1 Cs1 Cl2 4_466 5_445 66.14(4)
Cl1 Cs1 Cl2 2_664 5_445 66.14(4)
Cl1 Cs1 Cl2 12_655 5_445 132.52(4)
Cl1 Cs1 Cl2 3_655 5_445 132.52(4)
Cl1 Cs1 Cl2 10_456 5_445 132.52(4)
Cl1 Cs1 Cl2 1_455 5_445 132.52(4)
O Cs1 Cl2 . 5_445 96.94(14)
O Cs1 Cl2 1_455 5_445 96.94(14)
Cl1 Cs1 Cs1 11_465 9_566 140.03(4)
Cl1 Cs1 Cs1 9_666 9_566 55.92(4)
Cl1 Cs1 Cs1 4_466 9_566 55.92(4)
Cl1 Cs1 Cs1 2_664 9_566 140.03(4)
Cl1 Cs1 Cs1 12_655 9_566 51.59(4)
Cl1 Cs1 Cs1 3_655 9_566 106.08(4)
Cl1 Cs1 Cs1 10_456 9_566 106.08(4)
Cl1 Cs1 Cs1 1_455 9_566 51.59(4)
O Cs1 Cs1 . 9_566 88.24(4)
O Cs1 Cs1 1_455 9_566 88.24(4)
Cl2 Cs1 Cs1 5_445 9_566 104.76(3)
Cl1 Cs2 Cl1 2_664 9_665 55.04(6)
Cl1 Cs2 Cl1 2_664 4_465 94.30(7)
Cl1 Cs2 Cl1 9_665 4_465 69.39(6)
Cl1 Cs2 Cl1 2_664 11_465 69.39(6)
Cl1 Cs2 Cl1 9_665 11_465 94.30(7)
Cl1 Cs2 Cl1 4_465 11_465 55.04(6)
Cl1 Cs2 Cl1 2_664 16_544 167.54(6)
Cl1 Cs2 Cl1 9_665 16_544 112.95(3)
Cl1 Cs2 Cl1 4_465 16_544 83.11(4)
Cl1 Cs2 Cl1 11_465 16_544 117.82(3)
Cl1 Cs2 Cl1 2_664 5_444 117.82(3)
Cl1 Cs2 Cl1 9_665 5_444 83.11(4)
Cl1 Cs2 Cl1 4_465 5_444 112.95(3)
Cl1 Cs2 Cl1 11_465 5_444 167.54(6)
Cl1 Cs2 Cl1 16_544 5_444 53.21(7)
Cl1 Cs2 Cl1 2_664 7_545 112.95(3)
Cl1 Cs2 Cl1 9_665 7_545 167.54(6)
Cl1 Cs2 Cl1 4_465 7_545 117.82(3)
Cl1 Cs2 Cl1 11_465 7_545 83.11(4)
Cl1 Cs2 Cl1 16_544 7_545 78.81(6)
Cl1 Cs2 Cl1 5_444 7_545 101.95(7)
Cl1 Cs2 Cl1 2_664 14_446 83.11(4)
Cl1 Cs2 Cl1 9_665 14_446 117.82(3)
Cl1 Cs2 Cl1 4_465 14_446 167.54(6)
Cl1 Cs2 Cl1 11_465 14_446 112.95(3)
Cl1 Cs2 Cl1 16_544 14_446 101.95(7)
Cl1 Cs2 Cl1 5_444 14_446 78.81(6)
Cl1 Cs2 Cl1 7_545 14_446 53.21(7)
Cl1 Cs2 Cl2 2_664 9_665 54.61(5)
Cl1 Cs2 Cl2 9_665 9_665 54.61(5)
Cl1 Cs2 Cl2 4_465 9_665 123.99(6)
Cl1 Cs2 Cl2 11_465 9_665 123.99(6)
Cl1 Cs2 Cl2 16_544 9_665 117.20(5)
Cl1 Cs2 Cl2 5_444 9_665 63.99(5)
Cl1 Cs2 Cl2 7_545 9_665 117.20(5)
Cl1 Cs2 Cl2 14_446 9_665 63.99(5)
Cl1 Cs2 Cl2 2_664 9_565 123.99(6)
Cl1 Cs2 Cl2 9_665 9_565 123.99(6)
Cl1 Cs2 Cl2 4_465 9_565 54.61(5)
Cl1 Cs2 Cl2 11_465 9_565 54.61(5)
Cl1 Cs2 Cl2 16_544 9_565 63.99(5)
Cl1 Cs2 Cl2 5_444 9_565 117.20(5)
Cl1 Cs2 Cl2 7_545 9_565 63.99(5)
Cl1 Cs2 Cl2 14_446 9_565 117.20(5)
Cl2 Cs2 Cl2 9_665 9_565 178.31(11)
Cl1 Cs2 Cl2 2_664 5_445 61.50(5)
Cl1 Cs2 Cl2 9_665 5_445 116.53(5)
Cl1 Cs2 Cl2 4_465 5_445 116.53(5)
Cl1 Cs2 Cl2 11_465 5_445 61.50(5)
Cl1 Cs2 Cl2 16_544 5_445 130.44(6)
Cl1 Cs2 Cl2 5_444 5_445 130.44(6)
Cl1 Cs2 Cl2 7_545 5_445 51.64(5)
Cl1 Cs2 Cl2 14_446 5_445 51.64(5)
Cl2 Cs2 Cl2 9_665 5_445 89.9810(10)
Cl2 Cs2 Cl2 9_565 5_445 89.9810(10)
Cl1 Cs2 Cl2 2_664 5_444 116.53(5)
Cl1 Cs2 Cl2 9_665 5_444 61.50(5)
Cl1 Cs2 Cl2 4_465 5_444 61.50(5)
Cl1 Cs2 Cl2 11_465 5_444 116.53(5)
Cl1 Cs2 Cl2 16_544 5_444 51.64(5)
Cl1 Cs2 Cl2 5_444 5_444 51.64(5)
Cl1 Cs2 Cl2 7_545 5_444 130.44(6)
Cl1 Cs2 Cl2 14_446 5_444 130.44(6)
Cl2 Cs2 Cl2 9_665 5_444 89.9810(10)
Cl2 Cs2 Cl2 9_565 5_444 89.9810(10)
Cl2 Cs2 Cl2 5_445 5_444 177.44(11)
O Cr Cl2 . . 180.0000(10)
O Cr Cl1 . . 87.80(7)
Cl2 Cr Cl1 . . 92.20(7)
O Cr Cl1 . 3_655 87.80(7)
Cl2 Cr Cl1 . 3_655 92.20(7)
Cl1 Cr Cl1 . 3_655 175.61(13)
O Cr Cl1 . 12_655 87.80(7)
Cl2 Cr Cl1 . 12_655 92.20(7)
Cl1 Cr Cl1 . 12_655 89.08(11)
Cl1 Cr Cl1 3_655 12_655 90.75(11)
O Cr Cl1 . 10_556 87.80(7)
Cl2 Cr Cl1 . 10_556 92.20(7)
Cl1 Cr Cl1 . 10_556 90.75(11)
Cl1 Cr Cl1 3_655 10_556 89.08(11)
Cl1 Cr Cl1 12_655 10_556 175.61(13)
O Cr Cs2 . 9_665 122.60(2)
Cl2 Cr Cs2 . 9_665 57.40(2)
Cl1 Cr Cs2 . 9_665 55.23(6)
Cl1 Cr Cs2 3_655 9_665 127.70(6)
Cl1 Cr Cs2 12_655 9_665 127.70(6)
Cl1 Cr Cs2 10_556 9_665 55.23(6)
O Cr Cs2 . 9_565 122.60(2)
Cl2 Cr Cs2 . 9_565 57.40(2)
Cl1 Cr Cs2 . 9_565 127.70(6)
Cl1 Cr Cs2 3_655 9_565 55.23(6)
Cl1 Cr Cs2 12_655 9_565 55.23(6)
Cl1 Cr Cs2 10_556 9_565 127.70(6)
Cs2 Cr Cs2 9_665 9_565 114.80(5)
Cr Cl1 Cs1 . 9_666 158.12(9)
Cr Cl1 Cs1 . 1_655 95.55(7)
Cs1 Cl1 Cs1 9_666 1_655 72.49(4)
Cr Cl1 Cs2 . 9_665 92.54(7)
Cs1 Cl1 Cs2 9_666 9_665 104.34(6)
Cs1 Cl1 Cs2 1_655 9_665 85.37(5)
Cr Cl1 Cs2 . 5_556 96.52(7)
Cs1 Cl1 Cs2 9_666 5_556 95.17(5)
Cs1 Cl1 Cs2 1_655 5_556 167.61(6)
Cs2 Cl1 Cs2 9_665 5_556 96.89(4)
Cr Cl2 Cs2 . 9_665 90.84(5)
Cr Cl2 Cs2 . 9_565 90.84(5)
Cs2 Cl2 Cs2 9_665 9_565 178.31(11)
Cr Cl2 Cs1 . 5 180.0
Cs2 Cl2 Cs1 9_665 5 89.16(5)
Cs2 Cl2 Cs1 9_565 5 89.16(5)
Cr Cl2 Cs2 . 5_556 88.72(5)
Cs2 Cl2 Cs2 9_665 5_556 90.0190(10)
Cs2 Cl2 Cs2 9_565 5_556 90.0190(10)
Cs1 Cl2 Cs2 5 5_556 91.28(5)
Cr Cl2 Cs2 . 5 88.72(5)
Cs2 Cl2 Cs2 9_665 5 90.0190(10)
Cs2 Cl2 Cs2 9_565 5 90.0190(10)
Cs1 Cl2 Cs2 5 5 91.28(5)
Cs2 Cl2 Cs2 5_556 5 177.44(11)
Cr O Cs1 . 1_655 96.94(14)
Cr O Cs1 . . 96.94(14)
Cs1 O Cs1 1_655 . 166.1(3)
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
Cs1 Cl1 11_465 3.392(2) y
Cs1 Cl1 9_666 3.392(2) ?
Cs1 Cl1 4_466 3.392(2) ?
Cs1 Cl1 2_664 3.392(2) ?
Cs1 Cl1 12_655 3.586(2) y
Cs1 Cl1 3_655 3.586(2) ?
Cs1 Cl1 10_456 3.586(2) ?
Cs1 Cl1 1_455 3.586(2) ?
Cs1 Cl2 5_445 3.734(4) y
Cs1 Cs1 9_566 4.1286(5) ?
Cs2 Cl1 2_664 3.605(2) y
Cs2 Cl1 9_665 3.605(2) ?
Cs2 Cl1 4_465 3.605(2) ?
Cs2 Cl1 11_465 3.605(2) ?
Cs2 Cl1 16_544 3.665(2) y
Cs2 Cl1 5_444 3.665(2) ?
Cs2 Cl1 7_545 3.665(2) ?
Cs2 Cl1 14_446 3.665(2) ?
Cs2 Cl2 9_665 3.69380(16) y
Cs2 Cl2 9_565 3.69380(16) ?
Cs2 Cl2 5_445 3.9934(2) y
Cs2 Cl2 5_444 3.9934(2) ?
Cr O . 2.064(10) y
Cr Cl2 . 2.308(4) y
Cr Cl1 . 2.340(2) y
Cr Cl1 3_655 2.340(2) ?
Cr Cl1 12_655 2.340(2) ?
Cr Cl1 10_556 2.340(2) ?
Cr Cs1 1_555 4.4674(13) ?
Cr Cs1 1_655 4.4674(13) ?
Cr Cs2 9_665 4.3841(12) ?
Cr Cs2 9_565 4.3841(12) ?
Cl1 Cs1 9_666 3.392(2) ?
Cl1 Cs1 1_655 3.586(2) ?
Cl1 Cs2 9_665 3.605(2) ?
Cl1 Cs2 5_556 3.666(2) ?
Cl2 Cs2 9_665 3.69380(16) ?
Cl2 Cs2 9_565 3.69380(16) ?
Cl2 Cs1 5 3.734(4) ?
Cl2 Cs2 5_556 3.9934(2) ?
Cl2 Cs2 5 3.9934(2) ?
O Cs1 1_655 3.7206(11) ?
