Tris(<i>O,O</i>'-dimethyldithiophosphato)chromium(III)
Tetsuzo Ito; Acta Crystallographica Section E 58 (2002) m449–m450; doi:10.1107/S1600536802013193

data_2201561
_publ_section_title
;
 Tris(<i>O,O</i>'-dimethyldithiophosphato)chromium(III)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m449
_journal_page_last               m450
_journal_paper_doi               10.1107/S1600536802013193
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cr (C2 H6 O2 P S2)3]'
_chemical_formula_moiety         'C6 H18 Cr O6 P3 S6'
_chemical_formula_sum            'C6 H18 Cr O6 P3 S6'
_chemical_formula_weight         523.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.67(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.28(2)
_cell_length_b                   11.17(2)
_cell_length_c                   12.980(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      15.3
_cell_volume                     2052(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation and Rigaku, 2001)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  CrystalStructure
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2591
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.42
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1597
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0210
_reflns_number_gt                1597
_reflns_number_total             2372
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ob6156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201561
_cod_database_fobs_code          2201561