An unsymmetrically sandwiched bis(O3S2-macrocycle) lead(ii) complex via an endo/exo-coordination mode
Kim, Seulgi; Ju, Kyunghye; Kim, Taehun; Park, In-Hyeok; CrystEngComm 27 (2025) 1529–1533; doi:10.1039/D4CE01045K

data_7249664
_publ_section_title
;
 An unsymmetrically sandwiched bis(O3S2-macrocycle) lead(ii) complex via
 an endo/exo-coordination mode
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1529
_journal_page_last               1533
_journal_paper_doi               10.1039/D4CE01045K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'2(C40 H48 Cl O10 Pb S4), 2(Cl O4), C H2 Cl2, C N, C H3'
_chemical_formula_sum            'C83 H101 Cl6 N O28 Pb2 S8'
_chemical_formula_weight         2444.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_update_record
;
2024-11-11 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
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_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'PHOTON detectors'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42433
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.570
_diffrn_source                   'Microfocus X-ray sources'
_exptl_absorpt_coefficient_mu    3.923
_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
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_refine_diff_density_max         0.944
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9419
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+2.7991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7346
_reflns_number_total             9419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01045k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249664.cif.
;
_cod_original_cell_volume        4795.40(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249664
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.453
_shelx_estimated_absorpt_t_max   0.591
_shelx_res_checksum              2893
_shelx_hkl_checksum              50288