Giant N-heterocyclic carbene-containing macrocycles for cobalt-catalysed hydroboration of alkynes
Zhang, Guoqi; Chemical Communications  (2022) –; doi:10.1039/D2CC02815H

data_7130263
_publ_section_title
;
 Giant N-heterocyclic carbene-containing macrocycles for cobalt-catalysed
 hydroboration of alkynes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02815H
_journal_year                    2022
_chemical_formula_sum            'C21 H21 F12 N5 P2'
_chemical_formula_weight         633.37
_chemical_name_common            GZ-479
_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-2013
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                88.2720(10)
_cell_angle_beta                 72.8160(10)
_cell_angle_gamma                83.8840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2706(3)
_cell_length_b                   9.6225(3)
_cell_length_c                   14.6054(5)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.34
_cell_volume                     1237.65(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       Plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.0659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3965
_reflns_number_total             4545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02815h2.cif
_cod_data_source_block           gzhang91
_cod_database_code               7130263
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-3
_shelx_res_checksum              78937