First imidazole-fused carbaporphyrinoid and its conversion to a N-heterocyclic carbene precursor.
Ren, Demin; Koniarz, Sebastian; Li, Xiaofang; Chmielewski, Piotr J.; Chemical communications (Cambridge, England) 56 (2020) 4836–4839; doi:10.1039/d0cc01013h

data_7126257
_publ_section_title
;
 First imidazole-fused carbaporphyrinoid and its conversion to a
 N-heterocyclic carbene precursor.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4836
_journal_page_last               4839
_journal_paper_doi               10.1039/d0cc01013h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C54 H47 N5 O8, C6 H14'
_chemical_formula_sum            'C60 H61 N5 O8'
_chemical_formula_weight         980.13
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-07 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.926(10)
_cell_angle_beta                 91.790(11)
_cell_angle_gamma                92.209(10)
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_cell_length_b                   9.9908(11)
_cell_length_c                   14.3287(18)
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_cell_measurement_theta_min      3.1110
_cell_volume                     1259.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.1242
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        62.496
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_min         4.484
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0985
_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^)+(0.1508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2398
_reflns_number_total             3952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01013h2.cif
_cod_data_source_block           2e
_cod_depositor_comments
'Adding full bibliography for 7126257--7126258.cif.'
_cod_database_code               7126257
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              94191
_shelx_hkl_checksum              73088