Substitution-pattern- and counteranion-dependent ion-pairing assemblies of heteroporphyrin-based π-electronic cations.
Fujita, Masaki; Haketa, Yohei; Seki, Shu; Maeda, Hiromitsu; Chemical communications (Cambridge, England) 60 (2024) 4190–4193; doi:10.1039/d4cc00806e

data_7132838
_publ_section_title
;
 Substitution-pattern- and counteranion-dependent ion-pairing assemblies
 of heteroporphyrin-based &#x3c0;-electronic cations.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4190
_journal_page_last               4193
_journal_paper_doi               10.1039/d4cc00806e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C44 H28 N3 Pd S, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H32 Cl4 F6 N3 P Pd S'
_chemical_formula_weight         1051.97
_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
;
2023-07-07 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.479(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7700(11)
_cell_length_b                   16.0819(18)
_cell_length_c                   19.035(2)
_cell_measurement_reflns_used    43483
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.196
_cell_measurement_theta_min      2.218
_cell_volume                     4215.1(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      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.80977
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43483
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        29.069
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_min         2.218
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The unit cell contains 2 CH2Cl2 molecules which have been treated
 as a diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.678
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+20.8973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7079
_reflns_number_total             7692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00806e2.cif
_cod_data_source_block           mf-28-1_sqd
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132834--7132840.cif.
;
_cod_original_cell_volume        4215.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132838
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.947
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              12934
_shelx_hkl_checksum              64310