The control of the electronic structure of dinuclear copper complexes of redox-active tetrakisguanidine ligands by the environment.
Wiesner, Sven; Wagner, Arne; Kaifer, Elisabeth; Himmel, Hans-Jörg; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15828–15839; doi:10.1039/c6dt02128j

data_7040075
_publ_section_title
;
 The control of the electronic structure of dinuclear copper complexes of
 redox-active tetrakisguanidine ligands by the environment.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15828
_journal_page_last               15839
_journal_paper_doi               10.1039/c6dt02128j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C25 H49 Cl8 Cu4 N13'
_chemical_formula_weight         1069.53
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                68.28(3)
_cell_angle_beta                 75.70(3)
_cell_angle_gamma                77.19(3)
_cell_formula_units_Z            1
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_cell_volume                     1102.8(5)
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
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_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
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_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'box shaped'
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_exptl_crystal_size_max          0.30
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.020
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_refine_ls_number_reflns         6472
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0873
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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
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+3.8567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
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_reflns_number_gt                4689
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02128j2.cif
_cod_data_source_block           sw360ssq
_cod_depositor_comments
'Adding full bibliography for 7040075--7040078.cif.'
_cod_original_cell_volume        1102.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040075