Tris(<i>O</i>-methyldithiocarbonato)chromium(III)
Tetsuzo Ito; Acta Crystallographica Section E 58 (2002) m517–m518; doi:10.1107/S1600536802015775

data_2201394
_publ_section_title
;
 Tris(<i>O</i>-methyldithiocarbonato)chromium(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m517
_journal_page_last               m518
_journal_paper_doi               10.1107/S1600536802015775
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cr (C2 H3 O S2 )3]'
_chemical_formula_moiety         'C6 H9 Cr O3 S6 '
_chemical_formula_sum            'C6 H9 Cr O3 S6'
_chemical_formula_weight         373.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.633(4)
_cell_length_b                   13.852(4)
_cell_length_c                   11.301(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      15.2
_cell_volume                     1442.5(8)
_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 Corporation, 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 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3640
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.06
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      1.715
_exptl_crystal_density_method    'flotation in zinc iodide (aq)'
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2041
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0220
_reflns_number_gt                2041
_reflns_number_total             3311
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ci6156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H9 Cr O3 S6 '
_cod_database_code               2201394
_cod_database_fobs_code          2201394