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_7031858
_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_compound_source        'Synthetic Product'
_chemical_formula_sum            'C30 H50 Cl2 Cu1.5 N3 O8 S2'
_chemical_formula_weight         811.06
_chemical_name_common            (nBu4N)2[Cu{Cu(Cl2opba)}2](dmso)4
_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             2014-02-25T10:54:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.975(2)
_cell_angle_beta                 76.087(2)
_cell_angle_gamma                69.626(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0700(2)
_cell_length_b                   12.8470(3)
_cell_length_c                   15.5580(4)
_cell_measurement_reflns_used    29232
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1828.87(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0717569
_diffrn_orient_matrix_UB_12      -0.045304
_diffrn_orient_matrix_UB_13      -0.0532216
_diffrn_orient_matrix_UB_21      -0.0233436
_diffrn_orient_matrix_UB_22      -0.0671046
_diffrn_orient_matrix_UB_23      0.0223532
_diffrn_orient_matrix_UB_31      -0.0789667
_diffrn_orient_matrix_UB_32      0.0189387
_diffrn_orient_matrix_UB_33      -0.0326347
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             849
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0026(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.7432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                6812
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01180e2.cif
_cod_data_source_block           cynthia
_cod_depositor_comments
'Adding full bibliography for 7031857--7031858.cif.'
_cod_original_formula_sum        'C30 H50 Cl2 Cu1.50 N3 O8 S2'
_cod_database_code               7031858