Coupling of CO2 and Epoxides Catalysed by Novel N-Fused Mesoionic Carbene Complexes of Nickel(II)
Watt, Fabian A.; Sieland, Benedikt; Dickmann, Nicole; Schoch, Roland; Herbst-Irmer, Regine; Ott, Holger; Paradies, Jan; Kuckling, Dirk; Hohloch, Stephan; Dalton Transactions  (2021) –; doi:10.1039/D1DT03311E

data_7708651
_publ_section_title
;
 Coupling of CO2 and Epoxides Catalysed by Novel N-Fused Mesoionic Carbene
 Complexes of Nickel(II)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03311E
_journal_year                    2021
_chemical_formula_sum            'C65 H84 Cl10 I4 N14'
_chemical_formula_weight         1923.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-12 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                69.113(3)
_cell_angle_beta                 85.019(3)
_cell_angle_gamma                88.293(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5044(19)
_cell_length_b                   17.383(3)
_cell_length_c                   22.708(4)
_cell_measurement_reflns_used    11549
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      0.96
_cell_volume                     4226.7(13)
_computing_cell_refinement       'Saint +'
_computing_data_collection       'Bruker Smart Software'
_computing_data_reduction        'Saint +'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ShelXT
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35126
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_min         0.963
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.022
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         15512
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+32.9330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11549
_reflns_number_total             15512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03311e2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4226.6(12)
_cod_database_code               7708651
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6239
_shelx_fab_checksum              5133