Multi-cavity discrete coordination cages encapsulating up to four units of pyrazine-N,N′-dioxide: molecular soybeans
Dakua, Trilochan; Mishra, Srabani Srotoswini; Kumar, Ashish; Krishnaswamy, Shobhana; Chand, Dillip Kumar; Chemical Communications 61 (2025) 8007–8010; doi:10.1039/D5CC01107H

data_7134448
_publ_section_title
;
 Multi-cavity discrete coordination cages encapsulating up to four units
 of pyrazine-N,N&#x2032;-dioxide: molecular soybeans
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_page_first              8007
_journal_page_last               8010
_journal_paper_doi               10.1039/D5CC01107H
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C168 H200 B6 F24 N32 O38 Pd3 S14'
_chemical_formula_weight         4564.49
_space_group_crystal_system      monoclinic
_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-2019/3
_audit_update_record
;
2025-02-11 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.016(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.149(3)
_cell_length_b                   26.246(5)
_cell_length_c                   30.520(6)
_cell_measurement_reflns_used    9335
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     12918(4)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            583151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.675
_diffrn_reflns_theta_min         2.369
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         32619
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0943
_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^)+(0.1570P)^2^+30.9802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21058
_reflns_number_total             32619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01107h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7134448.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134448
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              74902
_shelx_hkl_checksum              22714
_shelx_fab_checksum              78150