Dinuclear copper(i) complexes with N-heterocyclic thione and selone ligands: synthesis, characterization, and electrochemical studies.
Kimani, Martin M.; Watts, David; Graham, Leigh A.; Rabinovich, Daniel; Yap, Glenn P. A.; Brumaghim, Julia L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16313–16324; doi:10.1039/c5dt02232k

data_7036196
_publ_section_title
;
 Dinuclear copper(i) complexes with N-heterocyclic thione and selone
 ligands: synthesis, characterization, and electrochemical studies.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16313
_journal_page_last               16324
_journal_paper_doi               10.1039/c5dt02232k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H40 Cu2 N12 S2 Se4, 2(B F4)'
_chemical_formula_sum            'C28 H40 B2 Cu2 F8 N12 S2 Se4'
_chemical_formula_weight         1225.38
_chemical_name_systematic        '[(dmit)Cu(\m-BsemMe)2Cu(dmit)](BF4)2'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           2
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                65.68(3)
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_cell_angle_gamma                77.75(3)
_cell_formula_units_Z            1
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_cell_length_b                   11.198(2)
_cell_length_c                   12.935(3)
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.95
_cell_volume                     1057.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
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_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'fine-focus sealed tube'
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_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.4105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                3164
_reflns_number_total             4221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02232k2.cif
_cod_data_source_block           dimsecumbise2
_cod_depositor_comments
'Adding full bibliography for 7036192--7036198.cif.'
_cod_original_cell_volume        1057.5(4)
_cod_database_code               7036196