<i>fac</i>,<i>cis</i>-Bromidotricarbonylbis(tribenzylphosphine)rhenium(I)
Michael A. Beckett; Mark E. Light; David S. Brassington; Mark Thornton-Pett; Acta Crystallographica Section E 63 (2007) m785–m786; doi:10.1107/S160053680700726X

data_2212685
_publ_section_title
;
 <i>fac</i>,<i>cis</i>-Bromidotricarbonylbis(tribenzylphosphine)rhenium(I)
;
_journal_coeditor_code           SG2132
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m785
_journal_page_last               m786
_journal_paper_doi               10.1107/S160053680700726X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Re Br (C21 H21 P)2 (C O)3]'
_chemical_formula_moiety         'C45 H42 Br O3 P2 Re'
_chemical_formula_sum            'C45 H42 Br O3 P2 Re'
_chemical_formula_weight         958.84
_chemical_name_systematic
;
fac-Bromidootricarbonylbis(tribenzylphosphine-\kP)rhenium(I)
;
_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                103.046(5)
_cell_angle_beta                 94.822(6)
_cell_angle_gamma                92.164(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1580(10)
_cell_length_b                   10.3730(10)
_cell_length_c                   19.289(2)
_cell_measurement_reflns_used    6638
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.94
_cell_volume                     1969.6(3)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker--Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6638
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.689
_refine_diff_density_min         -1.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+2.6094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                6477
_reflns_number_total             6638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2132.cif
_cod_data_source_block           I
_cod_database_code               2212685
_cod_database_fobs_code          2212685