Di-μ-chloro-bis[tricarbonyl(dicyclohexylphosphine)rhenium]
Flörke, Ulrich; Acta Crystallographica Section C 55 (1999) IUC9900119–; doi:10.1107/S0108270199098777

data_2009060
_publ_section_title
;
 Di-\m-chloro-bis[tricarbonyl(dicyclohexylphosphine)rhenium]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900119
_journal_paper_doi               10.1107/S0108270199098777
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Re2 Cl2 (C12 H23 P1)2 (C1 O1)6]'
_chemical_formula_moiety         'C30 H46 Cl2 O6 P2 Re2'
_chemical_formula_sum            'C30 H46 Cl2 O6 P2 Re2'
_chemical_formula_weight         1007.91
_chemical_name_systematic
;
bis[\m-chloro-tricarbonyl(dicyclohexylphosphine)rhenium]
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 118.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.112(2)
_cell_length_b                   19.144(7)
_cell_length_c                   10.511(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1790.7(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \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  0.021
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4340
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.030
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.579
_refine_ls_extinction_coef       0.00291(16)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.025
_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^)+(0.0272P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                3207
_reflns_number_total             4129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0171.cif
_cod_data_source_block           1
_cod_original_cell_volume        1790.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009060