Pentachloro-1,3,6-tris(diethylphenylphosphino)dirhenium(II,III)
Horne, Keri T.; Powell, Gregory L.; Daniels, Lee M.; Acta Crystallographica Section C 58 (2002) m302–m303; doi:10.1107/S0108270102005644

data_2012727
_publ_section_title
;
 Pentachloro-1,3,6-tris(diethylphenylphosphino)dirhenium(II,III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m302
_journal_page_last               m303
_journal_paper_doi               10.1107/S0108270102005644
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Re2 Cl5 (C10 H15 P)3]'
_chemical_formula_moiety         'C30 H45 Cl5 P3 Re2'
_chemical_formula_sum            'C30 H45 Cl5 P3 Re2'
_chemical_formula_weight         1048.22
_chemical_name_systematic
;
Pentachloro-1\k^3^Cl,2\k^2^Cl-tris(diethylphenylphosphino)-1\kP,2\k^2^P-
dirhenium(II,III)(Re---Re)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5374(7)
_cell_length_b                   20.7751(9)
_cell_length_c                   22.3924(10)
_cell_measurement_reflns_used    4402
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     7228.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34336
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  560
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    7.216
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                5875
_reflns_number_total             8235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1365.cif
_cod_data_source_block           I
_cod_database_code               2012727
_cod_database_fobs_code          2012727