Ion-pairing assemblies of heteroporphyrin-based π-electronic cation with various counteranions.
Fujita, Masaki; Haketa, Yohei; Tanaka, Hiroki; Yasuda, Nobuhiro; Maeda, Hiromitsu; Chemical communications (Cambridge, England) 58 (2022) 9870–9873; doi:10.1039/d2cc02345h

data_7130662
_publ_section_title
;
 Ion-pairing assemblies of heteroporphyrin-based \p-electronic cation with
 various counteranions.
;
_journal_issue                   71
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9870
_journal_page_last               9873
_journal_paper_doi               10.1039/d2cc02345h
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C44 H28 N3 Ni S, C24 B F20, C6 H5 Cl'
_chemical_formula_sum            'C74 H33 B Cl F20 N3 Ni S'
_chemical_formula_weight         1481.06
_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
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                62.936(2)
_cell_angle_beta                 87.227(2)
_cell_angle_gamma                74.503(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2112(3)
_cell_length_b                   15.9096(4)
_cell_length_c                   16.7024(4)
_cell_measurement_reflns_used    31511
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.248
_cell_measurement_theta_min      1.706
_cell_volume                     3001.55(14)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless \w scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81106
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31511
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        29.120
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_min         1.706
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.374
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         10942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0337P)^2^+11.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10520
_reflns_number_total             10942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02345h2.cif
_cod_data_source_block           ydkr_a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130662
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              3761
_shelx_hkl_checksum              52187