Preparation of one-dimensional coordination polymers of a flexible tripyridyl disulfide with diverse topologies
Lee, Hyeong-Hwan; Oh, Jihye; Lee, Shim Sung; Park, In-Hyeok; CrystEngComm 25 (2023) 4033–4038; doi:10.1039/D3CE00457K

data_7246919
_publ_section_title
;
 Preparation of one-dimensional coordination polymers of a flexible
 tripyridyl disulfide with diverse topologies
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4033
_journal_page_last               4038
_journal_paper_doi               10.1039/D3CE00457K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C70 H64 Cl4 Cu2 N16 O12 S8'
_chemical_formula_weight         1846.73
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_space_group_name_Hall           '-C 2yc'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-18 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker APEXII'
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_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
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_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_theta_max         25.999
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.9267
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3842
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_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0641
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_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^)+(0.0438P)^2^+5.9755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2900
_reflns_number_total             3842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00457k2.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 7246919--7246922.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246919
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              17746