Complexation of the Triply-Bonded Dirhenium(II) Complex Re2Cl4(μ-dppm)2 (dppm = Ph2PCH2PPh2) by Up to Three Acetylene Molecules
Mani Ganesan; Keng-Yu Shih; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 42 (2003) 1241–1247; doi:10.1021/ic020532b

data_4313106
_publ_section_title
;
 Complexation of the Triply-Bonded Dirhenium(II) Complex Re2Cl4(\m-dppm)2
 (dppm = Ph2PCH2PPh2) by Up to Three Acetylene Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1241
_journal_page_last               1247
_journal_paper_doi               10.1021/ic020532b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C65 H59 Cl3 F6 N P5 Re2'
_chemical_formula_weight         1601.73
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   22.3350(3)
_cell_length_b                   23.2975(5)
_cell_length_c                   12.5653(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6538.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19036
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    4.001
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_refine_diff_density_max         4.704
_refine_diff_density_min         -3.645
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+137.9058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                4020
_reflns_number_total             5262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020532b_5.cif
_cod_data_source_block           xl
_cod_original_cell_volume        6538.4(4)
_cod_database_code               4313106