Molecular and Electronic Structure of Re2Br4(PMe3)4.
Johnstone, Erik V.; Poineau, Frederic; Todorova, Tanya K.; Forster, Paul M.; Sørensen, Lasse K; Fdez Galván, Ignacio; Lindh, Roland; Czerwinski, Kenneth R.; Sattelberger, Alfred P.; Inorganic chemistry 55 (2016) 7111–7116; doi:10.1021/acs.inorgchem.6b01052

data_4348161
_publ_section_title
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 Molecular and Electronic Structure of Re2Br4(PMe3)4.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7111
_journal_page_last               7116
_journal_paper_doi               10.1021/acs.inorgchem.6b01052
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C12 H36 Br4 P4 Re2'
_chemical_formula_weight         996.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.1560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0461(13)
_cell_length_b                   9.3406(7)
_cell_length_c                   17.1624(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.027
_cell_measurement_theta_min      4.985
_cell_volume                     2618.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21134
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.512
_exptl_absorpt_coefficient_mu    15.581
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1272 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.5808.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.894
_refine_diff_density_min         -2.555
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+43.5099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3822
_reflns_number_total             3994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01052_si_001.cif
_cod_data_source_block           ReBrTMP_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348161
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41263
_shelx_hkl_checksum              67374