Ferro- and Antiferromagnetic Coupling through 1,n-Dithiosquarate Bridges (n= 2, 3) in Copper(II) Dimers. Syntheses, Crystal Structures, and Magnetic Properties of [Cu2(bpca)2(1,2-dtsq)(H2O)].2H2O and [Cu2(bpca)2(1,3-dtsq)].2H2O
Isabel Castro; María Luisa Calatayud; Jorunn Sletten; Francesc Lloret; Juan Cano; Miguel Julve; Gunther Seitz; Klaus Mann; Inorganic Chemistry 38 (1999) 4680–4687; doi:10.1021/ic9904384

data_4322313
_publ_section_title
;
 Ferro- and Antiferromagnetic Coupling through 1,n-Dithiosquarate Bridges
 (n= 2, 3) in Copper(II) Dimers. Syntheses, Crystal Structures, and
 Magnetic Properties of [Cu2(bpca)2(1,2-dtsq)(H2O)].2H2O and
 [Cu2(bpca)2(1,3-dtsq)].2H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4680
_journal_page_last               4687
_journal_paper_doi               10.1021/ic9904384
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C28 H20 Cu2 N6 O8 S2'
_chemical_formula_sum            'C28 H20 Cu2 N6 O8 S2'
_chemical_formula_weight         759.70
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.02(2)
_cell_angle_beta                 97.40(2)
_cell_angle_gamma                110.27(2)
_cell_formula_units_Z            1
_cell_length_a                   7.656(2)
_cell_length_b                   9.351(3)
_cell_length_c                   11.587(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     707.8(4)
_computing_cell_refinement       'Enraf-Nonius CAD4 EXPRESS'
_computing_data_collection       'Enraf-Nonius CAD4 EXPRESS'
_computing_data_reduction        XCAD
_computing_molecular_graphics    'XP Version 4.3'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean '2\q = 50 deg'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2752
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  '10800 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   'empirical, \y-scan measurements'
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.990
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                1684
_reflns_number_total             2381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9904384_2.cif
_cod_data_source_block           cu13dtsq
_cod_original_cell_volume        707.8(3)
_cod_database_code               4322313