Formation of a four-bladed waterwheel-type chloro-bridged dicopper(ii) complex with dithiamacrocycle via double exo-coordination.
Kim, Seulgi; Park, In-Hyeok; Choi, Han-Byeol; Ju, Huiyeong; Lee, Eunji; Herng, Tun Seng; Ding, Jun; Jung, Jong Hwa; Lee, Shim Sung; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1365–1369; doi:10.1039/c9dt04372a

data_7703003
_publ_section_title
;
 Formation of a four-bladed waterwheel-type chloro-bridged dicopper(ii)
 complex with dithiamacrocycle via double exo-coordination.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1365
_journal_page_last               1369
_journal_paper_doi               10.1039/c9dt04372a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C20 H24 O3 S2'
_chemical_formula_weight         376.51
_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-2014/7
_audit_update_record
;
2019-02-21 deposited with the CCDC.	2019-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3620(10)
_cell_angle_gamma                90
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_cell_length_c                   27.4643(3)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    173(2)
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_cell_volume                     1871.14(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_coefficient_mu    0.301
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.220
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0434P)^2^+0.6599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3065
_reflns_number_total             3586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04372a2.cif
_cod_data_source_block           L1
_cod_depositor_comments
'Adding full bibliography for 7703003--7703006.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703003
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              35390