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_7008961
_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            'C30 H48 Cu4 N20 O18'
_chemical_formula_weight         1231.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.72(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.965(3)
_cell_length_b                   16.040(9)
_cell_length_c                   17.045(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      18.3
_cell_volume                     4557(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;

SIR92 (Altomare, et. al. 1993)

;
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02125
_diffrn_orient_matrix_UB_12      0.03412
_diffrn_orient_matrix_UB_13      0.04842
_diffrn_orient_matrix_UB_21      -0.03844
_diffrn_orient_matrix_UB_22      -0.02796
_diffrn_orient_matrix_UB_23      0.02944
_diffrn_orient_matrix_UB_31      0.04086
_diffrn_orient_matrix_UB_32      -0.04405
_diffrn_orient_matrix_UB_33      0.01882
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01900
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5636
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -0.76
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type
;

\y scans (North,Phillips & Matthews, 1968)

;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2512.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.00
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.000000059(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.459
_refine_ls_goodness_of_fit_ref   1.560
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0330
_refine_ls_wR_factor_ref         0.0310
_reflns_number_gt                4135
_reflns_number_total             5452
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            a907390f.txt
_cod_data_source_block           '_x612'
_cod_original_cell_volume        4557(2)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C30 H48 Cu4 N20 O18 '
_cod_database_code               7008961