Tetranuclear Copper(II) and Nickel(II) Cluster Complexes Derived by Self-Assembly from a Series of Tetradentate Diazine Ligands: Structural and Magnetic Studies
Craig J. Matthews; Karen Avery; Zhiqiang Xu; Laurence K. Thompson; Liang Zhao; David O. Miller; Kumar Biradha; Karen Poirier; Michael J. Zaworotko; Claire Wilson; Andrés E. Goeta; Judith A. K. Howard; Inorganic Chemistry 38 (1999) 5266–5276; doi:10.1021/ic990598f

data_4322400
_publ_section_title
;
 Tetranuclear Copper(II) and Nickel(II) Cluster Complexes Derived by
 Self-Assembly from a Series of Tetradentate Diazine Ligands: Structural
 and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5266
_journal_page_last               5276
_journal_paper_doi               10.1021/ic990598f
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C48 H48 Cl4 Cu4 N20 O28'
_chemical_formula_weight         1749.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.646(4)
_cell_length_b                   25.842(5)
_cell_length_c                   12.349(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      29.8
_cell_volume                     7109(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      0.00234
_diffrn_orient_matrix_UB_12      -0.03862
_diffrn_orient_matrix_UB_13      -0.00215
_diffrn_orient_matrix_UB_21      -0.00432
_diffrn_orient_matrix_UB_22      0.00120
_diffrn_orient_matrix_UB_23      -0.08198
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_diffrn_orient_matrix_UB_32      0.00214
_diffrn_orient_matrix_UB_33      0.00702
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03460
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5593
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.41
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -10.85
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3536.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.000000083(7)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   4.305
_refine_ls_goodness_of_fit_ref   4.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     483
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0860
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3987
_reflns_number_total             5426
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic990598f_4.cif
_cod_data_source_block           '_cjm84____________________'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7110(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C48 H48 Cl4 Cu4 N20 O28 '
_cod_database_code               4322400