Three dimensional isophlorinoid tetrapodal molecular cage.
Basavarajappa, Ashokkumar; Ambhore, Madan D.; Anand, Venkataramanarao G.; Chemical communications (Cambridge, England) 57 (2021) 4299–4302; doi:10.1039/d1cc01002f

data_7128063
_publ_section_title
;
 Three dimensional isophlorinoid tetrapodal molecular cage.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4299
_journal_page_last               4302
_journal_paper_doi               10.1039/d1cc01002f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C92 H72 S12'
_chemical_formula_sum            'C92 H72 S12'
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_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-2013
_audit_update_record
;
2021-02-08 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.11(3)
_cell_length_b                   25.03(6)
_cell_length_c                   28.95(7)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.35
_cell_measurement_theta_min      2.17
_cell_volume                     9500(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1531
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            129131
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.151
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    0.315
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       black
_exptl_crystal_F_000             3264
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16829
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.1378
_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^)+(0.1714P)^2^+48.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3345
_refine_ls_wR_factor_ref         0.3744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9215
_reflns_number_total             16829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01002f2.cif
_cod_data_source_block           mo_akb_1562_0m_a_sqd
_cod_depositor_comments
'Adding full bibliography for 7128062--7128063.cif.'
_cod_original_cell_volume        9495(40)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128063
_shelxl_version_number           2013-3
_shelx_res_checksum              89419