Tetranuclear copper(II) complexes incorporating short and long metal‒metal separations: synthesis, structure and magnetism †
Kruger, Paul E.; Moubaraki, Boujemaa; Fallon, Gary D.; Murray, Keith S.; Journal of the Chemical Society, Dalton Transactions  (2000) 713–; doi:10.1039/a908177a

data_7009029
_publ_section_title
;
 Tetranuclear copper(II) complexes incorporating short and long
 metal--metal separations: synthesis, structure and
 magnetism&#x200A;&#x2020;
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              713
_journal_paper_doi               10.1039/a908177a
_journal_year                    2000
_chemical_formula_moiety         'C45 H44 Cu4 N8 O6 '
_chemical_formula_sum            'C45 H44 Cu4 N8 O6'
_chemical_formula_weight         1047.1
_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'
_audit_creation_date             1999-03-26
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 100.98(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.495(3)
_cell_length_b                   17.395(2)
_cell_length_c                   16.334(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      8.5
_cell_volume                     4043.1(11)
_computing_cell_refinement       'Philis PW1100 Diffractomter Control'
_computing_data_collection       'Philis PW1100 Diffractomter Control'
_computing_data_reduction        XPREP
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.01309
_diffrn_orient_matrix_UB_12      -0.04193
_diffrn_orient_matrix_UB_13      -0.03809
_diffrn_orient_matrix_UB_21      -0.03412
_diffrn_orient_matrix_UB_22      0.02957
_diffrn_orient_matrix_UB_23      -0.04905
_diffrn_orient_matrix_UB_31      0.06003
_diffrn_orient_matrix_UB_32      0.02594
_diffrn_orient_matrix_UB_33      -0.00566
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.180
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6515
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      1.72(1)
_exptl_crystal_description       tabular
_exptl_crystal_F_000             2136.00
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.806
_refine_ls_goodness_of_fit_ref   1.536
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0757
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0655
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                2287
_reflns_number_total             3011
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            a908177a.txt
_cod_data_source_block           1
_cod_original_cell_volume        4043(1)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C45 H44 Cu4 N8 O6 '
_cod_database_code               7009029