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_7009030
_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         'C44 H42 Cu4 N8 O6 '
_chemical_formula_sum            'C44 H42 Cu4 N8 O6'
_chemical_formula_weight         1033.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.546(8)
_cell_angle_beta                 86.965(6)
_cell_angle_gamma                76.897(8)
_cell_formula_units_Z            2
_cell_length_a                   18.630(2)
_cell_length_b                   12.459(1)
_cell_length_c                   9.319(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      14.0
_cell_volume                     2083.4(4)
_computing_cell_refinement       'Philips PW1100 Diffractometer Control'
_computing_data_collection       'Philips PW1100 Diffractometer 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      -0.03612
_diffrn_orient_matrix_UB_12      -0.03737
_diffrn_orient_matrix_UB_13      0.05905
_diffrn_orient_matrix_UB_21      -0.03343
_diffrn_orient_matrix_UB_22      0.01706
_diffrn_orient_matrix_UB_23      -0.08478
_diffrn_orient_matrix_UB_31      -0.02482
_diffrn_orient_matrix_UB_32      0.07237
_diffrn_orient_matrix_UB_33      0.03316
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6546
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            'dark aqua'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      1.65(1)
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1052.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.761
_refine_ls_goodness_of_fit_ref   1.578
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0028
_refine_ls_shift/su_mean         0.0785
_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         0.0641
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                4682
_reflns_number_total             6185
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            a908177a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C44 H42 Cu4 N8 O6 '
_cod_database_code               7009030