Synthesis and Reactivity of Electronically Unsaturated Dirhenium Carbonyl Compounds Containing Bridging Gold-Carbene Groups.
Adams, Richard D.; Dhull, Poonam; Rassolov, Vitaly; Wong, Yuen Onn; Inorganic chemistry 55 (2016) 10475–10483; doi:10.1021/acs.inorgchem.6b01714

data_4348841
_publ_section_title
;
 Synthesis and Reactivity of Electronically Unsaturated Dirhenium Carbonyl
 Compounds Containing Bridging Gold-Carbene Groups.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10475
_journal_page_last               10483
_journal_paper_doi               10.1021/acs.inorgchem.6b01714
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C37 H39 Au N2 O8 Re2'
_chemical_formula_weight         1209.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.0030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3475(9)
_cell_length_b                   11.2082(5)
_cell_length_c                   37.4160(18)
_cell_measurement_reflns_used    9470
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.18
_cell_volume                     8093.9(7)
_computing_cell_refinement       'SAINT+  V6.45 (Bruker, 2003)'
_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT+  V6.45'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    9.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11982
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                6825
_reflns_number_total             11982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01714_si_002.cif
_cod_data_source_block           p21n(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4348841