μ-Acetato-μ-chloro-μ-oxo-bis[dichloro(triphenylphosphine)rhenium] chloroform solvate
Powell, Clem; Burrell, Anthony K.; Acta Crystallographica Section C 55 (1999) IUC9900171–; doi:10.1107/S0108270199098340

data_2009337
_publ_section_title
;
 \m-Acetato-\m-chloro-\m-oxo-bis[dichloro(triphenylphosphine)rhenium]
 chloroform solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900171
_journal_paper_doi               10.1107/S0108270199098340
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Re2 Cl5 O1 (C2 H3 O2) (C15 H18 P1)2], C1 H1 Cl3'
_chemical_formula_moiety         'C38 H33 Cl5 O3 P2 Re2, C H Cl3'
_chemical_formula_sum            'C39 H34 Cl8 O3 P2 Re2'
_chemical_formula_weight         1268.60
_chemical_name_systematic
;
/m-Oxo-/m-chloro-acetato-bis(dichlorotriphenylphosphinerhenium)
chlorofrom solvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1188(2)
_cell_length_b                   30.5945(4)
_cell_length_c                   14.5526(2)
_cell_measurement_temperature    203(2)
_cell_volume                     8563.89(19)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50927
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.309
_refine_diff_density_min         -1.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         18772
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^+31.1860P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                15481
_reflns_number_total             18772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0147.cif
_cod_data_source_block           I
_cod_original_cell_volume        8563.88(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009337
_cod_database_fobs_code          2009337