The first example of a bromo- and phosphido-bridged binuclear rhenium carbonyl complex
Petters, Dina; Flörke, Ulrich; Acta Crystallographica Section E 57 (2001) m244–m245; doi:10.1107/S1600536801007620

data_2200369
_publ_section_title
;
 The first example of a bromo- and phosphido-bridged binuclear rhenium
 carbonyl complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_page_last               m245
_journal_paper_doi               10.1107/S1600536801007620
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C24 H20 P)[Re2 Br2 (C12 H22 P) (C O)7]'
_chemical_formula_moiety         'C24 H20 P1 1+, C19 H22 Br2 O7 P1 Re2 1-'
_chemical_formula_sum            'C43 H42 Br2 O7 P2 Re2'
_chemical_formula_weight         1264.93
_chemical_name_systematic
;
tetraphenylphosphonium
\m-bromo-bromoheptacarbonyl-\m-dicyclohexylphosphido-dirhenate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.795(2)
_cell_length_b                   13.3200(10)
_cell_length_c                   19.579(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      11.8
_cell_volume                     4463.1(8)
_computing_cell_refinement       'MACH3/PC (Nonius, 1989)'
_computing_data_collection       'MACH3/PC (Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius MACH3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_av_sigmaI/netI    .064
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17450
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.33
_exptl_absorpt_correction_T_max  .997
_exptl_absorpt_correction_T_min  .385
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .93
_refine_diff_density_min         -.67
_refine_ls_extinction_coef       .00045(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   .96
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      .96
_refine_ls_restrained_S_obs      1.07
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .085
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                5813
_reflns_number_total             8736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6024.cif
_cod_data_source_block           I
_cod_original_cell_volume        4463.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200369
_cod_database_fobs_code          2200369