Fumarato and phthalato bridged dinuclear metal–organic Cu(ii) and Mn(ii) compounds involving infinite fumarate–water assemblies and unusual structure-guiding H-bonded synthons: antiproliferative evaluation and theoretical studies
Baishya, Trishnajyoti; Sharma, Pranay; Gomila, Rosa M.; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Bhattacharyya, Manjit K.; New Journal of Chemistry 46 (2022) 17817–17833; doi:10.1039/D2NJ01860H

data_7061747
_publ_section_title
;
 Fumarato and phthalato bridged dinuclear metal--organic Cu(ii) and Mn(ii)
 compounds involving infinite fumarate--water assemblies and unusual
 structure-guiding H-bonded synthons: antiproliferative evaluation and
 theoretical studies
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17817
_journal_page_last               17833
_journal_paper_doi               10.1039/D2NJ01860H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C32 H40 Cl0 Cu2 N4 O20'
_chemical_formula_weight         927.76
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
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_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 APEX-II CCD'
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_diffrn_reflns_point_group_measured_fraction_full 0.955
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_exptl_absorpt_coefficient_mu    1.178
_exptl_crystal_colour            BLUE
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_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             4647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01860h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061747--7061748.cif.'
_cod_database_code               7061747
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98323