Tris(2-sulfidopyridine <i>N</i>-oxide-<i>O</i>,<i>S</i>)chromium(III) Acetone Solvate (1/1)
Wen, T.-B.; Shi, J.-C.; Liu, Q.-T.; Kang, B.-S.; Wu, B.-M.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 1204–1206; doi:10.1107/S0108270195014958

data_2004850
_publ_section_title
;
 Tris(2-sulfidopyridine <i>N</i>-oxide-<i>O</i>,<i>S</i>)chromium(III)
 Acetone Solvate (1/1)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1206
_journal_paper_doi               10.1107/S0108270195014958
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H18 Cr N3 O4 S3'
_chemical_formula_weight         488.5
_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_type_scat_source           IntTabIV
_cell_angle_alpha                82.510(10)
_cell_angle_beta                 77.380(10)
_cell_angle_gamma                84.750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3300(10)
_cell_length_b                   9.3390(10)
_cell_length_c                   12.8050(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.5
_cell_volume                     1077.20(19)
_computing_cell_refinement       'Rigaku R-axis software'
_computing_data_collection
'Rigaku R-axis diffractometer (Sato et al., 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Rigaku R-axis'
_diffrn_measurement_method       'Collection method: see text'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3897
_diffrn_reflns_theta_max         27
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       '\c = 0.0012(3)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3225
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00001(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          3225
_reflns_number_total             3897
_reflns_observed_criterion       F>8\s(F)
_cod_data_source_file            bm1038.cif
_cod_data_source_block           CRMPO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.00001(F)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.00001(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1077.2(5)
_cod_database_code               2004850