(μ-Benzenethiolato)bis[(bipyridine)tricarbonylrhodium(I)] perchlorate dichloromethane hemisolvate
Chen, Yandan; Zhang, Liyi; Chen, Zhongning; Acta Crystallographica Section E 58 (2002) m590–m591; doi:10.1107/S1600536802017129

data_2201579
_publ_section_title
;
 (\m-Benzenethiolato)bis[(bipyridine)tricarbonylrhodium(I)] perchlorate
 dichloromethane hemisolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m590
_journal_page_last               m591
_journal_paper_doi               10.1107/S1600536802017129
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Re2 (C6 H5 S) (C10 H8 N2)2 (C O)6] Cl O4, 0.5CH2 Cl2'
_chemical_formula_moiety         'C32 H21 N4 O6 Re2 S 1+, Cl O4 1-, 0.5C H2 Cl2'
_chemical_formula_sum            'C32.5 H22 Cl2 N4 O10 Re2 S'
_chemical_formula_weight         1103.90
_chemical_name_common            'C32.50 H22 Cl2 N4 O10 Re2 S'
_chemical_name_systematic
;
(\m-benzenethiolato){Bis((bipyridine)(tricarbonyl))}
dirhenium(I)perchloratedichloromethanesolvate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.9940(10)
_cell_angle_beta                 86.4870(10)
_cell_angle_gamma                83.4050(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7014(3)
_cell_length_b                   10.3257(3)
_cell_length_c                   17.8823(5)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.14
_cell_volume                     1772.57(9)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9243
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    7.095
_exptl_absorpt_correction_T_max  0.090
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          .78
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .34
_refine_diff_density_max         1.353
_refine_diff_density_min         -2.222
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^+6.9595P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                5245
_reflns_number_total             6185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6174.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_formula_sum        'C32.50 H22 Cl2 N4 O10 Re2 S'
_cod_database_code               2201579
_cod_database_fobs_code          2201579