Heterotetrametallic Re-Zn-Zn-Re Complex Generated by an Anionic Rhenium(I) β-Diketiminate.
Lohrey, Trevor D.; Maron, Laurent; Bergman, Robert G.; Arnold, John; Journal of the American Chemical Society 141 (2019) 800–804; doi:10.1021/jacs.8b12494

data_4133655
_publ_section_title
;
 Heterotetrametallic Re-Zn-Zn-Re Complex Generated by an Anionic
 Rhenium(I) \b-Diketiminate.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              800
_journal_page_last               804
_journal_paper_doi               10.1021/jacs.8b12494
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C68 H92 N4 Re2 Zn2, C6 H14'
_chemical_formula_sum            'C74 H106 N4 Re2 Zn2'
_chemical_formula_weight         1554.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.5560(10)
_cell_angle_beta                 77.6340(10)
_cell_angle_gamma                73.5420(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6151(2)
_cell_length_b                   12.7440(2)
_cell_length_c                   22.8461(4)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.22
_cell_volume                     3438.22(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_min         1.667
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+1.1926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12110
_reflns_number_total             14109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12494_si_005.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4133655
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              18115
_shelx_hkl_checksum              49820
_shelx_fab_checksum              13732