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_7130663
_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 Cl N3 Ni S, C11 H9 B F2 N2 O2, 1.258(C H2 Cl2)'
_chemical_formula_sum            'C56.28 H39.56 B Cl3.56 F2 N5 Ni O2 S'
_chemical_formula_weight         1083.45
_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-2014/7
_audit_update_record
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.935(9)
_cell_angle_beta                 91.484(8)
_cell_angle_gamma                92.340(8)
_cell_formula_units_Z            2
_cell_length_a                   13.066(3)
_cell_length_b                   13.295(3)
_cell_length_c                   15.987(4)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      34.06
_cell_measurement_theta_min      2.28
_cell_volume                     2533.5(10)
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.757
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.757
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37396
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.557
_diffrn_reflns_theta_min         2.228
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.099
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         17602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0963
_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^)+(0.1718P)^2^+2.6748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12995
_reflns_number_total             17602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02345h2.cif
_cod_data_source_block           shelxl
_cod_database_code               7130663
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              89927
_shelx_hkl_checksum              84540