Discrete trinuclear copper(ii) compounds as building blocks: the influence of the peripheral substituents on the magnetic coupling in oxamato-bridged complexes.
Barros, Wdeson P.; da Silva, Beatriz C.; Reis, Natália V; Pereira, Cynthia L. M.; Doriguetto, Antônio C; Cano, Joan; Pirota, Kleber R.; Pedroso, Emerson F.; Julve, Miguel; Stumpf, Humberto O.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14586–14595; doi:10.1039/c4dt01180e

data_7031857
_publ_section_title
;
 Discrete trinuclear copper(ii) compounds as building blocks: the
 influence of the peripheral substituents on the magnetic coupling in
 oxamato-bridged complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14586
_journal_page_last               14595
_journal_paper_doi               10.1039/c4dt01180e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C30 H50 Cu1.5 N5 O12 S2'
_chemical_formula_weight         832.1903
_chemical_name_common            (nBu4N)2[Cu{Cu(dnopba)}2](dmso)4
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2014-02-25T11:11:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.761(3)
_cell_angle_beta                 77.173(3)
_cell_angle_gamma                68.322(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6674(4)
_cell_length_b                   13.1267(5)
_cell_length_c                   14.6733(6)
_cell_measurement_reflns_used    18743
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.498
_cell_measurement_theta_min      2.775
_cell_volume                     1861.63(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997); Mercury (Bruno et al. 2002)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999); enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0206410000
_diffrn_orient_matrix_UB_12      0.0517214000
_diffrn_orient_matrix_UB_13      0.0219770000
_diffrn_orient_matrix_UB_21      0.0517059000
_diffrn_orient_matrix_UB_22      0.0124493000
_diffrn_orient_matrix_UB_23      -0.0331718000
_diffrn_orient_matrix_UB_31      -0.0475482000
_diffrn_orient_matrix_UB_32      0.0235745000
_diffrn_orient_matrix_UB_33      -0.0295511000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18743
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'greenish brown'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             873
_exptl_crystal_size_max          0.3287
_exptl_crystal_size_mid          0.2609
_exptl_crystal_size_min          0.0782
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                6627
_reflns_number_total             8828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01180e2.cif
_cod_data_source_block           tri_cu_dnopba7
_cod_depositor_comments
'Adding full bibliography for 7031857--7031858.cif.'
_cod_database_code               7031857