Facile C-N coupling of coordinated ammonia and labile carbonyl or acetonitrile promoted by a thiolate-bridged dicobalt reaction scaffold.
Li, Jianzhe; Yang, Dawei; Tong, Peng; Wang, Baomin; Qu, Jingping; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11260–11267; doi:10.1039/d0dt02133d

data_7704855
_publ_section_title
;
 Facile C-N coupling of coordinated ammonia and labile carbonyl or
 acetonitrile promoted by a thiolate-bridged dicobalt reaction scaffold.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11260
_journal_page_last               11267
_journal_paper_doi               10.1039/d0dt02133d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C26 H47 Cl4 Co2 I2 N S2'
_chemical_formula_weight         951.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8173(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1666(5)
_cell_length_b                   15.2586(6)
_cell_length_c                   19.7131(7)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.8709
_cell_measurement_theta_min      2.6697
_cell_volume                     3651.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.464
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_transmission_factor_max   0.7469
_exptl_transmission_factor_min   0.5911
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+12.9362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5928
_reflns_number_total             6413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02133d2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7704853--7704856.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704855
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.464
_shelx_estimated_absorpt_t_max   0.543
_shelx_res_checksum              42939