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

data_7130264
_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_moiety         '(C78 H66 N10), 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C84 H75 F24 N13 P4'
_chemical_formula_weight         1846.45
_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-2018/3
_audit_update_record
;
2022-06-18 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_volume                     2026.52(11)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2016.9) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.698
_diffrn_measured_fraction_theta_max 0.691
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0651
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_diffrn_reflns_Laue_measured_fraction_max 0.691
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.698
_diffrn_reflns_point_group_measured_fraction_max 0.691
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.070
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_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.8850
_exptl_absorpt_correction_T_min  0.7892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       Rod
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.168
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+1.3728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3336
_reflns_number_total             5112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02815h2.cif
_cod_data_source_block           JF2587PT83FMI
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130264
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              99920