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_7128062
_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         'C148 H120 S16'
_chemical_formula_sum            'C148 H120 S16'
_chemical_formula_weight         2411.40
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_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
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.025(8)
_cell_length_b                   26.025(8)
_cell_length_c                   12.283(5)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.21
_cell_volume                     8319(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2454
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            94233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.131
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_min         1.107
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_description       'black cube'
_exptl_crystal_F_000             2528
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+32.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2857
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5517
_reflns_number_total             7428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01002f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7128062--7128063.cif.'
_cod_original_cell_volume        8319(6)
_cod_database_code               7128062
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75821
_shelx_fab_checksum              8038