Migratory Insertion and Hydrogenation of a Bridging Azide in Thiolate-Bridged Dicobalt Reaction Platform
Zhang, Yixin; Tong, Peng; Yang, Dawei; Li, Jianzhe; Wang, Baomin; Qu, Jingping; Chem. Commun.  (2017) –; doi:10.1039/C7CC05092E

data_7120534
_publ_section_title
;
 Migratory Insertion and Hydrogenation of a Bridging Azide in
 Thiolate-Bridged Dicobalt Reaction Platform
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05092E
_journal_year                    2017
_chemical_formula_sum            'C49 H62 B Cl2 Co2 N S2'
_chemical_formula_weight         928.68
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-23 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.849(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9953(5)
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_cell_length_c                   23.9801(9)
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    298(2)
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_cell_volume                     4881.2(3)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34973
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.000
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_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
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_exptl_crystal_size_mid          0.190
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_refine_diff_density_max         0.945
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.1280
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_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^)+(0.0420P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4724
_reflns_number_total             8598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05092e2.cif
_cod_data_source_block           1
_cod_database_code               7120534
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              49740