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_7040076
_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            'C28 H53.5 Cl6 Cu3 N14.5'
_chemical_formula_weight         996.67
_chemical_name_systematic
;                                                                             
 ?                                                                            
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                113.89(3)
_cell_angle_beta                 104.28(3)
_cell_angle_gamma                95.38(3)
_cell_formula_units_Z            1
_cell_length_a                   10.468(2)
_cell_length_b                   11.042(2)
_cell_length_c                   12.834(3)
_cell_measurement_reflns_used    7536
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      1.83
_cell_volume                     1282.7(6)
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21868
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7976
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.567
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2457
_reflns_number_gt                4162
_reflns_number_total             7536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02128j2.cif
_cod_data_source_block           sw353ssq
_cod_depositor_comments
'Adding full bibliography for 7040075--7040078.cif.'
_cod_original_cell_volume        1282.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H53.50 Cl6 Cu3 N14.50'
_cod_database_code               7040076