Dimethylacetonylsulfonium Tetrachlorobis(dimethyl sulfoxide-<i>S</i>)rhodate(III)
Calligaris, M.; Faleschini, P.; Acta Crystallographica Section C 51 (1995) 588–591; doi:10.1107/S0108270194010425

data_2003381
_publ_section_title
;
 Dimethylacetonylsulfonium Tetrachlorobis(dimethyl
 sulfoxide-<i>S</i>)rhodate(III)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              588
_journal_page_last               591
_journal_paper_doi               10.1107/S0108270194010425
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(C5 H11 O S)[Rh Cl4 (C2 H6 O S)2]'
_chemical_formula_sum            'C9 H23 Cl4 O3 Rh S3'
_chemical_formula_weight         520.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 113.74(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.031(3)
_cell_length_b                   16.036(2)
_cell_length_c                   16.821(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     3958.3(12)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9231
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        -1.7
_diffrn_standards_interval_time  83.3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   ' empirical, \y scans of three reflections'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.389
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5058
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[1 + \s|F~o~| + (0.02|F~o~|^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          5058
_reflns_number_total             8935
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1100.cif
_cod_data_source_block           na1100a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[1 + \s|F~o~| +
(0.02|F~o~|^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[1 + \s|F~o~| + (0.02|F~o~|^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3958.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C9 H23 Cl4 O3 Rh1 S3'
_cod_database_code               2003381