Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins
Sasano, Yoshifumi; Maeda, Hiromitsu; Tanaka, Hiroki; Haketa, Yohei; Kobayashi, Yoichi; Ishibashi, Yukihide; Asahi, Tsuyoshi; Morimoto, Tatsuki; Yasuda, Nobuhiro; Sato, Ryuma; Shigeta, Yasuteru; Chemical Science  (2021) –; doi:10.1039/D1SC02260A

data_1563417
_publ_section_title
;
 Ion-pairing&#x00A0;\p-electronic systems: ordered arrangement and
 noncovalent interactions of negatively charged porphyrins
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02260A
_journal_year                    2021
_chemical_formula_moiety
'C38 H11 F15 N4 O, C0.23 H0.23 Cl0.68, C0.76 H7.79'
_chemical_formula_sum            'C38.99 H13.02 Cl0.68 F15 N4 O'
_chemical_formula_weight         862.51
_chemical_melting_point          ?
_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
;
2019-03-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                84.631(3)
_cell_angle_beta                 80.158(3)
_cell_angle_gamma                81.477(3)
_cell_formula_units_Z            4
_cell_length_a                   11.734(2)
_cell_length_b                   15.683(3)
_cell_length_c                   18.431(3)
_cell_measurement_reflns_used    27892
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.139
_cell_measurement_theta_min      1.238
_cell_volume                     3296.8(10)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7829
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27892
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        28.017
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_min         1.238
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0187(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         11841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1314P)^2^+1.2219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7177
_reflns_number_total             11841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02260a2.cif
_cod_data_source_block           171217_ys_1-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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_cell_volume        3297.0(11)
_cod_database_code               1563417
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27366
_shelx_hkl_checksum              49