Bis[μ-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]bis[(η^4^-3,5-cyclooctadiene)rhodium(I)]
Jones, William D.; Garcia, Juventino; Torrens, Hugo; Acta Crystallographica Section E 61 (2005) m2204–m2206; doi:10.1107/S1600536805031235

data_2207335
_publ_section_title
Bis[\m-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]bis[(\h^4^-3,5-cyclooctadiene)rhodium(I)]
_journal_coeditor_code           SG6034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2204
_journal_page_last               m2206
_journal_paper_doi               10.1107/S1600536805031235
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh2 (C7 F7 S)2 (C8 H12)2]'
_chemical_formula_moiety         'C30 H24 F14 Rh2 S2'
_chemical_formula_sum            'C30 H24 F14 Rh2 S2'
_chemical_formula_weight         920.43
_chemical_name_common            'rhodium cod thiolate dimer'
_chemical_name_systematic
;
Bis[\m-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]bis[(\h^4^-3,5-
cyclooctadiene)rhodium(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5718(6)
_cell_length_b                   19.5538(10)
_cell_length_c                   13.3217(7)
_cell_measurement_reflns_used    4620
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      46.50
_cell_measurement_theta_min      5.29
_cell_volume                     3066.5(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13638
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 100
_diffrn_standards_number         318
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0245P)^2^+3.0986P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3998
_reflns_number_total             4402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6034.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      P21/c
_cod_database_code               2207335
_cod_database_fobs_code          2207335