A pair of conjoined trinuclear sub-frameworks in a pentanuclear double-cavity discrete coordination cage.
Sharma, Shruti; Krishnaswamy, Shobhana; Prusty, Soumyakanta; Chand, Dillip Kumar; Chemical science 15 (2024) 11287–11301; doi:10.1039/d4sc01078g

data_1572011
_publ_section_title
;
 A pair of conjoined trinuclear sub-frameworks in a pentanuclear
 double-cavity discrete coordination cage.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11287
_journal_page_last               11301
_journal_paper_doi               10.1039/d4sc01078g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C150 H162 Cl48 N18 O57 Pd3 S15'
_chemical_formula_weight         5630.67
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker, Apex 3, 2016'
_computing_data_collection       'Bruker, Apex 3, 2016'
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_computing_molecular_graphics    'ORTEP, (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
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_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         2.828
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7452
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_exptl_crystal_recrystallization_method 'Vapour deposition'
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         16148
_refine_ls_number_restraints     443
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1189
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_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+36.9475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2781
_reflns_Friedel_coverage         0.995
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_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                11147
_reflns_number_total             16148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01078g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1572011--1572013.cif.'
_cod_original_cell_volume        13702.0(17)
_cod_database_code               1572011
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              15639
_shelx_fab_checksum              97975