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_4327979
_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         'C12 H25 Cl Cu3 N15 O11, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C12 H31 Cl2 Cu3 N15 O18'
_chemical_formula_weight         935.07
_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
_cell_angle_alpha                76.680(11)
_cell_angle_beta                 69.074(11)
_cell_angle_gamma                88.280(11)
_cell_formula_units_Z            2
_cell_length_a                   11.216(2)
_cell_length_b                   11.538(2)
_cell_length_c                   13.696(3)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.40
_cell_measurement_theta_min      3.55
_cell_volume                     1608.3(6)
_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 0.860
_diffrn_measured_fraction_theta_max 0.860
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1198
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5177
_diffrn_reflns_theta_full        69.40
_diffrn_reflns_theta_max         69.40
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0005(3)
_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   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0882
_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^)+(0.1694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2706
_reflns_number_gt                3053
_reflns_number_total             5177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020034_si_001_2.cif
_cod_data_source_block           jbb2
_cod_original_cell_volume        1608.3(5)
_cod_database_code               4327979