Dinuclear and tetranuclear copper(II) complexes with bridging (N–N) diazine ligands: variable magnetic exchange topologies †
Xu, Zhiqiang; Thompson, Laurence K.; Matthews, Craig J.; Miller, David O.; Goeta, Andrés E.; Wilson, Claire; Howard, Judith A. K.; Ohba, Masaaki; Ōkawa, Hisashi; Journal of the Chemical Society, Dalton Transactions  (2000) 69–; doi:10.1039/a907390f

data_7008959
_publ_section_title
;
 Dinuclear and tetranuclear copper(II) complexes with bridging (N--N)
 diazine ligands: variable magnetic exchange topologies&#x200A;&#x2020;
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              69
_journal_paper_doi               10.1039/a907390f
_journal_year                    2000
_chemical_formula_sum            'C26 H25 Cu2 N14 O13.5'
_chemical_formula_weight         876.68
_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                91.691(4)
_cell_angle_beta                 95.085(3)
_cell_angle_gamma                97.501(3)
_cell_formula_units_Z            4
_cell_length_a                   9.709(1)
_cell_length_b                   17.688(2)
_cell_length_c                   19.155(2)
_cell_measurement_reflns_used    401
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.02
_cell_measurement_theta_min      13.67
_cell_volume                     3245.7(6)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL V5.1 (Bruker, 1998)'
_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_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       /w
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39180
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         15964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+5.2459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                12464
_reflns_number_total             15964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907390f.txt
_cod_data_source_block           x532
_cod_original_cell_volume        3245.7(9)
_cod_original_formula_sum        'C26 H25 Cu2 N14 O13.50'
_cod_database_code               7008959