Sulfido-bridged rhenium‒carbonyl complexes with planar and folded Re~2~S~2~ cores
Flörke, Ulrich; Egold, Hans; Schwarze, Detlev; Acta Crystallographica Section C 56 (2000) 184–186; doi:10.1107/S0108270199015152

data_2010649
_publ_section_title
;
 Sulfido-bridged rhenium--carbonyl complexes with planar and folded
 Re~2~S~2~ cores
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              184
_journal_page_last               186
_journal_paper_doi               10.1107/S0108270199015152
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Re2(C7 H7 O S)2(CO)8]'
_chemical_formula_moiety         'C22 H14 O10 Re2 S2'
_chemical_formula_sum            'C22 H14 O10 Re2 S2'
_chemical_formula_weight         874.85
_chemical_name_systematic
;
 Octacarbonyl-bis(\m-4-methoxyphenyl-sulphido)-dirhenium
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.731(2)
_cell_length_b                   9.6380(10)
_cell_length_c                   13.7720(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.046
_cell_measurement_theta_min      7.323
_cell_volume                     1230.8(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995a) '
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens 1995b)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0190
_diffrn_reflns_av_sigmaI/netI    .0263
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3716
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.051
_exptl_absorpt_correction_T_max  .164
_exptl_absorpt_correction_T_min  .080
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .18
_refine_diff_density_max         .991
_refine_diff_density_min         -.995
_refine_ls_extinction_coef       .00201(18)
_refine_ls_extinction_method     'SHELXTL (Siemens 1995a)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0339
_refine_ls_R_factor_gt           .0262
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.1289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0627
_reflns_number_gt                2448
_reflns_number_total             2832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1446.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               2010649
_cod_database_fobs_code          2010649