Bis(dimethyl sulfoxide-<i>S</i>)tetrakis(μ-<i>p</i>-hydroxybenzoato-<i>O</i>:<i>O</i>')dirhodium(II)‒tetrakis(μ-butyrato-<i>O</i>:<i>O</i>')bis(dimethyl sulfoxide-<i>S</i>)dirhodium(II) cocrystal ethanol disolvate
Sveshnikov, Nikolay N.; Dickman, Michael H.; Pope, Michael T.; Acta Crystallographica Section C 56 (2000) 1193–1195; doi:10.1107/S0108270100009756

data_2011392
_publ_section_title
;Bis(dimethyl
 sulfoxide-<i>S</i>)tetrakis(\m-<i>p</i>-hydroxybenzoato-<i>O</i>:<i>O</i>')dirhodium(II)--tetrakis(\m-butyrato-<i>O</i>:<i>O</i>')bis(dimethyl
 sulfoxide-<i>S</i>)dirhodium(II) cocrystal ethanol disolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1193
_journal_page_last               1195
_journal_paper_doi               10.1107/S0108270100009756
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Rh2 (C7 H5 O3)4 (C2 H6 O S)2] , [Rh2 (C4 H7 O2)4 (C2 H6 O S)2] , 2C2 H6 O'
_chemical_formula_moiety
'C32 H32 O14 Rh2 S2 , C20 H40 O10 Rh2 S2 , 2C2 H6 O'
_chemical_formula_sum            'C56 H84 O26 Rh4 S4'
_chemical_formula_weight         1713.12
_chemical_name_systematic
;
Tetrakis(\m-p-hydroxybenzoato-O,O')bis(dimethyl sulfoxide-S)dirhodium(II)-
tetrakis(\m-butyrato-O,O')bis(dimethyl sulfoxide-S)dirhodium(II) cocrystal
ethanol disolvate
;
_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                90.00
_cell_angle_beta                 90.9150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9418(6)
_cell_length_b                   15.2880(8)
_cell_length_c                   19.0307(10)
_cell_measurement_reflns_used    6450
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.51
_cell_measurement_theta_min      4.81
_cell_volume                     3473.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  DIAMOND
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38253
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    1.13
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .14
_refine_diff_density_max         .54
_refine_diff_density_min         -.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.035P)^2^+3.15P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .079
_reflns_number_gt                7201
_reflns_number_total             8473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1540.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011392
_cod_database_fobs_code          2011392