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_7043048
_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         '4(C66 H80 Co I2 N4), C6 H6, 3(C4 H8 O)'
_chemical_formula_sum            'C70.5 H87.5 Co I2 N4 O0.75'
_chemical_formula_weight         1315.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                90.142(2)
_cell_angle_beta                 91.419(2)
_cell_angle_gamma                90.082(2)
_cell_formula_units_Z            4
_cell_length_a                   10.437(2)
_cell_length_b                   21.065(3)
_cell_length_c                   30.004(3)
_cell_measurement_reflns_used    5
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      4.713
_cell_measurement_theta_min      3.5495
_cell_volume                     6594.5(17)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_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 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            292417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.445
_diffrn_reflns_theta_min         1.540
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1644
_refine_ls_number_reflns         30586
_refine_ls_number_restraints     1079
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0228P)^2^+7.0617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23752
_reflns_number_total             30586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01778b2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C70.50 H87.50 Co I2 N4 O0.75'
_cod_database_code               7043048
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              24272