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_7126258
_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         '2(C47 H30 Ag Au Cl N5), 3(C H2 Cl2) '
_chemical_formula_sum            'C48.5 H33 Ag Au Cl4 N5'
_chemical_formula_weight         1132.43
_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
;
2020-02-07 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                75.013(5)
_cell_angle_beta                 84.724(4)
_cell_angle_gamma                78.550(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9193(5)
_cell_length_b                   13.7034(8)
_cell_length_c                   15.7321(8)
_cell_measurement_reflns_used    7411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.0300
_cell_measurement_theta_min      5.2050
_cell_volume                     2022.72(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13937
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        62.494
_diffrn_reflns_theta_max         62.494
_diffrn_reflns_theta_min         3.891
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.379
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       needle
_exptl_crystal_F_000             1106
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/ hexane'
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0695P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5470
_reflns_number_total             6395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01013h2.cif
_cod_data_source_block           SK17_5a
_cod_depositor_comments
'Adding full bibliography for 7126257--7126258.cif.'
_cod_original_formula_sum        'C48.50 H33 Ag Au Cl4 N5'
_cod_database_code               7126258
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2979
_shelx_hkl_checksum              7894