Tricaesium tris(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)chromate(III) dihydrate
Martin, Lee; Christian, Anthony; Akutsu, Hiroki; Acta Crystallographica Section C 66 (2010) m157–m159; doi:10.1107/S0108270110014861

data_2017687
_publ_section_title
;
 Tricaesium tris(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)chromate(III)
 dihydrate
;
_journal_coeditor_code           SQ3237
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m157
_journal_page_last               m159
_journal_paper_doi               10.1107/S0108270110014861
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cs3 [Cr (C2 O4)3] , 2H2 O'
_chemical_formula_moiety         '3Cs + , C6 Cr1 O12 3- , 2H2 O'
_chemical_formula_sum            'C6 H4 Cr Cs3 O14'
_chemical_formula_weight         750.80
_chemical_name_systematic
;
Tricaesium tris(oxalato-\k^2^O^1^,O^2^)chromate(III) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                63.662(5)
_cell_angle_beta                 89.775(4)
_cell_angle_gamma                77.221(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2299(5)
_cell_length_b                   10.2956(6)
_cell_length_c                   10.9902(5)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.0060
_cell_measurement_theta_min      2.9696
_cell_volume                     809.14(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5562
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_min         2.976
_diffrn_standards_decay_%        0.00(10)
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.427
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.74247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlisPro (Oxford Diffraction, 2009). Empirical absorption correction
using
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.0018967
_refine_ls_shift/su_mean         1.5938258
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + ( 0.03P)^2^ + 4.43P],where P=(max(Fo^2^,0) + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0589
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                3326
_reflns_number_total             3631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3237.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H4 Cr1 Cs3 O14'
_cod_database_code               2017687
_cod_database_fobs_code          2017687