Antisymmetric Exchange in Triangular Tricopper(II) Complexes: Correlation among Structural, Magnetic, and Electron Paramagnetic Resonance Parameters
Sacramento Ferrer; Francesc Lloret; Emilio Pardo; Juan Modesto Clemente-Juan; Malva Liu-González; Santiago García-Granda; Inorganic Chemistry 51 (2012) 985–1001; doi:10.1021/ic2020034

data_4327978
_publ_section_title
;
 Antisymmetric Exchange in Triangular Tricopper(II) Complexes: Correlation
 among Structural, Magnetic, and Electron Paramagnetic Resonance
 Parameters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              985
_journal_page_last               1001
_journal_paper_doi               10.1021/ic2020034
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C10 H25 Cl2 Cu3 N15 O14, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C10 H29 Cl4 Cu3 N15 O24'
_chemical_formula_weight         1075.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.86(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.826(5)
_cell_length_b                   16.272(5)
_cell_length_c                   18.321(5)
_cell_measurement_reflns_used    7776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3521(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
 WinGX publication routines (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14808
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7968
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+4.5090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                4846
_reflns_number_total             7968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020034_si_001_1.cif
_cod_data_source_block           sc8
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4327978