Facile Routes to Abnormal-NHC-Cobalt(II) Complexes
Ghadwal, Rajendra S.; Lamm, Jan-Hendrik; Rottschaefer, Dennis; Schürmann, Christian J.; Demeshko, Serhiy; Dalton Trans.  (2017) –; doi:10.1039/C7DT01778B

data_7043046
_publ_section_title
;
 Facile Routes to Abnormal-NHC-Cobalt(II) Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01778B
_journal_year                    2017
_chemical_formula_moiety         '2(C39 H55 B N2), C H2 Cl2'
_chemical_formula_sum            'C39.5 H55.92 B Cl N2'
_chemical_formula_weight         605.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
;
2016-09-07 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.075(2)
_cell_length_b                   17.000(2)
_cell_length_c                   21.788(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.683
_cell_measurement_theta_min      2.2595
_cell_volume                     7436.2(17)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.34A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            132794
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.729
_diffrn_reflns_theta_min         1.014
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             2631
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         14184
_refine_ls_number_restraints     673
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11098
_reflns_number_total             14184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01778b2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C39.50 H55.92 B Cl N2'
_cod_database_code               7043046
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              2219