A theoretical insight into the formation of chalcogen bonding (ChB) interactions involving coordinated DMSO molecules as σ-hole donors and benzoate groups as σ-hole acceptors in a dinuclear copper(ii) complex
Thakur, Snehasish; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 23 (2021) 5087–5096; doi:10.1039/D1CE00624J

data_7243021
_publ_section_title
;
 A theoretical insight into the formation of chalcogen bonding (ChB)
 interactions involving coordinated DMSO molecules as \s-hole donors and
 benzoate groups as \s-hole acceptors in a dinuclear copper(ii) complex
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5087
_journal_page_last               5096
_journal_paper_doi               10.1039/D1CE00624J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C32 H24 Cl4 Cu2 N4 O18 S2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-03 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
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_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_crystal_colour            GREY
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+4.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4220
_reflns_number_total             4633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00624j1.cif
_cod_data_source_block           shelx
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243021.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243021
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.764
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_shelx_res_checksum              2118