Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes through Rational Bridge Variation
David Schweinfurth; Marat M. Khusniyarov; Denis Bubrin; Stephan Hohloch; Cheng-Yong Su; Biprajit Sarkar; Inorganic Chemistry 52 (2013) 10332–10339; doi:10.1021/ic400955c

data_4335939
_publ_section_title
;
 Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes
 through Rational Bridge Variation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10332
_journal_page_last               10339
_journal_paper_doi               10.1021/ic400955c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C66 H58 Cl2 Cu2 N12 O8'
_chemical_formula_weight         1345.22
_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                 111.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.14200(10)
_cell_length_b                   19.6064(2)
_cell_length_c                   14.7665(2)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     3000.54(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17299
_diffrn_reflns_theta_full        62.56
_diffrn_reflns_theta_max         62.56
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  0.6607
_exptl_absorpt_correction_T_min  0.5703
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0501P)^2^+2.9470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                4393
_reflns_number_total             4744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400955c_si_003.cif
_cod_data_source_block           c:\x-step\umben\f29-1\cu
_cod_database_code               4335939