Correction to Synthesis and Thermal Properties of Novel NHC-Stabilized Cobalt Carbonyl Nitrosyl Complexes
Hering, Florian; Berthel, Johannes H. J.; Lubitz, Katharina; Paul, Ursula S. D.; Härterich, Heidi Schneider Marcel; Radius, Udo; Organometallics  (2016) –; doi:10.1021/acs.organomet.6b00833

data_4086775
_publ_section_title
;
 Correction to Synthesis and Thermal Properties of Novel NHC-Stabilized
 Cobalt Carbonyl Nitrosyl Complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.6b00833
_journal_year                    2016
_chemical_formula_sum            'C23 H24 Co N3 O3'
_chemical_formula_weight         449.38
_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-2014/6
_cell_angle_alpha                78.957(4)
_cell_angle_beta                 87.909(4)
_cell_angle_gamma                68.579(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6104(10)
_cell_length_b                   8.3315(10)
_cell_length_c                   19.219(2)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.071
_cell_measurement_theta_min      2.201
_cell_volume                     1112.7(2)
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_collection       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10746
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.072
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0323P)^2^+0.9084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3687
_reflns_number_total             4375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00833_si_001.cif
_cod_data_source_block           compound_12
_cod_original_cell_volume        1112.6(2)
_cod_database_code               4086775
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2014/6
_shelx_res_checksum              59293
_shelx_hkl_checksum              40164