Photophysical behaviors of a shape-persistent zinc porphyrin organic cage
Yang, Wei; Wang, Chen; Liu, Kunhui; Liu, Chao; Jiang, Jianzhuang; New Journal of Chemistry 46 (2022) 11782–11787; doi:10.1039/D2NJ00734G

data_7061567
_publ_section_title
;
 Photophysical behaviors of a shape-persistent zinc porphyrin organic cage
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11782
_journal_page_last               11787
_journal_paper_doi               10.1039/D2NJ00734G
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_sum            'C183 H156 N24 O3 Zn3'
_chemical_formula_weight         2935.42
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-05 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
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_cell_length_c                   66.9671(16)
_cell_measurement_reflns_used    31823
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.1730
_cell_measurement_theta_min      2.0190
_cell_volume                     29632.9(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            115961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.412
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_description       block
_exptl_crystal_F_000             9216
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 2469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         11590
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      13.673
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0962
_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^)+(0.1984P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2759
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7244
_reflns_number_total             11590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00734g2.cif
_cod_data_source_block           exp_2600
_cod_depositor_comments
'Adding full bibliography for 7061566--7061567.cif.'
_cod_original_cell_volume        29632.9(17)
_cod_database_code               7061567
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41458