#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/86/2238684.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_2238684
loop_
_publ_author_name
'Sun, Joobin'
'Kim, Pilsoo'
'Yun, Hoseop'
_publ_section_title
;
 The monoclinic form of trilithium dichromium(III) tris(orthophosphate)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i72
_journal_paper_doi               10.1107/S1600536813026433
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Li3 Cr2 (P O4)3'
_chemical_formula_sum            'Cr2 Li3 O12 P3'
_chemical_formula_weight         409.73
_chemical_name_systematic
;
Trilithium dichromium(III) tris(orthophosphate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 125.186(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4625(4)
_cell_length_b                   8.5560(3)
_cell_length_c                   14.5344(5)
_cell_measurement_reflns_used    8071
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.645
_cell_measurement_theta_min      3.39
_cell_volume                     860.08(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID S'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8163
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         3.386
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.164
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0319P)²+1.8772P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1887
_reflns_number_total             1962
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2772.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Li3 Cr2 P3 O12'
_cod_database_code               2238684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_occupancy
Li Li1 0.4750(10) 0.2119(8) 0.1752(6) 0.022(2) Uiso d 0.71(2)
Li Li2 0.104(2) 0.208(2) 0.3364(14) 0.022(6) Uiso d 0.30(2)
Li Li3 0.1164(11) 0.5885(9) 0.1920(7) 0.017(3) Uiso d 0.59(2)
Li Li4 0.1935(14) 0.1892(12) 0.2627(8) 0.036(3) Uiso d 0.64(3)
Li Li5 0.672(3) 0.227(2) 0.2586(15) 0.019(6) Uiso d 0.27(2)
Li Li6 0.273(3) 0.059(3) 0.1835(19) 0.072(8) Uiso d 0.48(3)
Cr Cr1 0.36305(5) 0.53352(4) 0.11142(3) 0.00608(11) Uani d 1
Cr Cr2 0.13604(5) 0.53218(5) 0.38801(3) 0.00787(11) Uani d 1
P P1 0.46068(8) 0.39077(7) 0.35382(5) 0.00707(13) Uani d 1
P P2 0.75261(8) 0.38724(7) 0.14717(5) 0.00693(13) Uani d 1
P P3 0.04107(8) 0.25059(7) 0.00513(5) 0.00717(13) Uani d 1
O O1 0.6057(2) 0.4162(2) 0.17588(15) 0.0129(4) Uani d 1
O O2 0.2909(3) 0.3809(2) 0.36484(16) 0.0138(4) Uani d 1
O O3 0.5955(3) 0.0119(2) 0.23933(16) 0.0181(4) Uani d 1
O O4 0.0766(3) 0.0017(2) 0.27885(15) 0.0124(3) Uani d 1
O O5 0.6674(3) 0.4170(2) 0.02547(15) 0.0135(4) Uani d 1
O O6 0.3515(3) 0.5558(2) 0.54233(16) 0.0197(4) Uani d 1
O O7 0.1224(3) 0.6330(2) 0.06579(16) 0.0135(4) Uani d 1
O O8 0.0340(2) 0.1757(2) 0.09856(15) 0.0135(4) Uani d 1
O O9 0.2391(2) 0.3295(2) 0.06304(17) 0.0166(4) Uani d 1
O O10 0.0217(3) 0.3652(2) 0.41922(16) 0.0156(4) Uani d 1
O O11 0.4784(2) 0.2282(2) 0.31441(14) 0.0106(3) Uani d 1
O O12 0.1852(3) 0.7155(2) 0.32091(15) 0.0140(4) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O5 Cr1 O7 3_665 . 93.57(8)
O5 Cr1 O9 3_665 . 95.83(9)
O7 Cr1 O9 . . 91.63(8)
O5 Cr1 O1 3_665 . 94.97(8)
O7 Cr1 O1 . . 171.08(8)
O9 Cr1 O1 . . 84.97(8)
O5 Cr1 O3 3_665 2_655 172.27(8)
O7 Cr1 O3 . 2_655 84.53(8)
O9 Cr1 O3 . 2_655 91.72(9)
O1 Cr1 O3 . 2_655 87.34(8)
O5 Cr1 O11 3_665 2_655 91.32(8)
O7 Cr1 O11 . 2_655 93.70(8)
O9 Cr1 O11 . 2_655 170.80(8)
O1 Cr1 O11 . 2_655 88.66(8)
O3 Cr1 O11 2_655 2_655 81.34(8)
O6 Cr2 O10 . . 94.07(9)
O6 Cr2 O8 . 2 94.27(8)
O10 Cr2 O8 . 2 86.83(8)
O6 Cr2 O2 . . 89.50(8)
O10 Cr2 O2 . . 91.50(8)
O8 Cr2 O2 2 . 175.97(8)
O6 Cr2 O12 . . 99.31(8)
O10 Cr2 O12 . . 165.23(8)
O8 Cr2 O12 2 . 85.96(8)
O2 Cr2 O12 . . 94.84(8)
O6 Cr2 O4 . 2 175.15(8)
O10 Cr2 O4 . 2 88.07(8)
O8 Cr2 O4 2 2 90.18(7)
O2 Cr2 O4 . 2 86.09(8)
O12 Cr2 O4 . 2 79.09(8)
O6 P1 O2 3_666 . 115.09(11)
O6 P1 O11 3_666 . 112.02(11)
O2 P1 O11 . . 106.60(10)
O6 P1 O3 3_666 2_655 106.84(12)
O2 P1 O3 . 2_655 107.11(11)
O11 P1 O3 . 2_655 108.98(10)
O5 P2 O12 . 2_645 111.51(10)
O5 P2 O1 . . 112.18(10)
O12 P2 O1 2_645 . 105.13(10)
O5 P2 O4 . 2_655 109.45(11)
O12 P2 O4 2_645 2_655 111.89(10)
O1 P2 O4 . 2_655 106.55(10)
O7 P3 O10 3_565 4_565 104.06(10)
O7 P3 O9 3_565 . 111.22(10)
O10 P3 O9 4_565 . 107.65(11)
O7 P3 O8 3_565 . 112.88(10)
O10 P3 O8 4_565 . 114.36(11)
O9 P3 O8 . . 106.63(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Li1 O3 . 1.934(7)
Li1 O9 . 1.977(7)
Li1 O11 . 2.011(7)
Li1 O1 . 2.066(7)
Li2 O4 . 1.908(17)
Li2 O2 . 2.028(17)
Li2 O10 . 2.170(17)
Li2 O12 2_545 2.184(17)
Li3 O7 . 1.902(8)
Li3 O12 . 1.943(8)
Li3 O4 2 2.049(8)
Li3 O3 2_655 2.137(8)
Li4 O8 . 1.953(10)
Li4 O4 . 1.969(10)
Li4 O2 . 2.040(10)
Li4 O11 . 2.098(10)
Li5 O1 . 1.900(18)
Li5 O3 . 1.916(18)
Li5 O12 2_645 2.103(18)
Li5 O11 . 2.206(18)
Li5 O7 2_645 2.252(18)
Li6 O8 . 1.93(2)
Li6 O1 2_645 2.08(2)
Li6 O11 . 2.22(2)
Li6 O3 . 2.39(2)
Cr1 O5 3_665 1.9007(18)
Cr1 O7 . 1.9380(17)
Cr1 O9 . 1.9471(18)
Cr1 O1 . 1.9709(17)
Cr1 O3 2_655 1.9965(18)
Cr1 O11 2_655 2.0172(17)
Cr2 O6 . 1.9192(19)
Cr2 O10 . 1.9208(18)
Cr2 O8 2 1.9847(18)
Cr2 O2 . 2.0041(18)
Cr2 O12 . 2.0129(18)
Cr2 O4 2 2.0392(18)
P1 O6 3_666 1.4994(19)
P1 O2 . 1.5368(18)
P1 O11 . 1.5443(17)
P1 O3 2_655 1.5463(19)
P2 O5 . 1.4979(18)
P2 O12 2_645 1.5394(18)
P2 O1 . 1.5424(17)
P2 O4 2_655 1.5532(18)
P3 O7 3_565 1.5248(18)
P3 O10 4_565 1.5268(19)
P3 O9 . 1.5319(18)
P3 O8 . 1.5337(18)
