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_7061566
_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   mixed
_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
_cell_length_a                   22.6343(13)
_cell_length_b                   22.6343(13)
_cell_length_c                   67.098(3)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.1350
_cell_measurement_theta_min      3.9520
_cell_volume                     29770(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            23101
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.468
_exptl_absorpt_coefficient_mu    0.816
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_description       block
_exptl_crystal_F_000             9216
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11454
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0955
_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^)+(0.1744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                5252
_reflns_number_total             11454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00734g2.cif
_cod_data_source_block           shelxt_a
_cod_depositor_comments
'Adding full bibliography for 7061566--7061567.cif.'
_cod_original_cell_volume        29770(4)
_cod_database_code               7061566
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              22908