Studies on Three-Coordinate [Co{N(SiMe3)2}2L] Complexes, L = N-Heterocyclic Carbene
Massard, Alexandre; Braunstein, Pierre; Danopoulos, Andreas A.; Choua, Sylvie; Rabu, Pierre; Organometallics 34 (2015) 2429–; doi:10.1021/om501178p

data_4085555
_publ_section_title
;
 Studies on Three-Coordinate [Co{N(SiMe3)2}2L] Complexes, L =
 N-Heterocyclic Carbene
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2429
_journal_paper_doi               10.1021/om501178p
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C51 H74 Co N4'
_chemical_formula_sum            'C51 H74 Co N4'
_chemical_formula_weight         802.07
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 112.5720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5764(10)
_cell_length_b                   9.3773(4)
_cell_length_c                   24.8166(15)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.67
_cell_volume                     4636.5(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.021
_diffrn_reflns_theta_min         1.777
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0612P)^2^+9.9182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5328
_reflns_number_total             6760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501178p_si_002.cif
_cod_data_source_block           complex9pbad141113
_cod_depositor_comments
'Adding full bibliography for 4085549--4085557.cif.'
_cod_database_code               4085555
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2013-4
_shelx_res_checksum              606
_shelx_hkl_checksum              50577