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_7130666
_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, C19 H25 B F2 N2 O2, 2(C Cl4)'
_chemical_formula_sum            'C65 H53 B Cl9 F2 N5 Ni O2 S'
_chemical_formula_weight         1394.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 102.088(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.962(9)
_cell_length_b                   17.107(12)
_cell_length_c                   27.519(15)
_cell_measurement_reflns_used    131879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.220
_cell_measurement_theta_min      0.879
_cell_volume                     5967(7)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4127
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            131879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.220
_diffrn_reflns_theta_max         14.220
_diffrn_reflns_theta_min         0.879
_diffrn_source                   'BL02B1 beamline SPring-8'
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.542
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.997
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.1067
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3905
_refine_ls_wR_factor_ref         0.3949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9987
_reflns_number_total             10531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02345h2.cif
_cod_data_source_block           mf-14-2_a
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130666
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              19370
_shelx_hkl_checksum              41384