Structure and magnetic properties of tri- and hexa-nuclear hydroxo-bridged copper(II) complexes formed by a trimacrocyclic derivative of 1,4,7-triazacyclononane
Bim Graham; Leone Spiccia; Gary D. Fallon; Milton T. W. Hearn; Frank E. Mabbs; Boujemaa Moubaraki; Keith S. Murray; J. Chem. Soc., Dalton Trans.  (2002) 1226–1232; doi:10.1039/B105595J

data_7014295
_publ_contact_author_address
;
School of Chemistry
P.O. Box 23
Monash University
Victoria  3800
Australia
;
_publ_contact_author_email       leone.spiccia@sci.monash.edu.au
_publ_contact_author_fax         '+61 3 9905 4597'
_publ_contact_author_name        'Dr. Leone Spiccia'
_publ_section_title
;
 Structure and magnetic properties of tri- and hexa-nuclear
 hydroxo-bridged copper(II) complexes formed by a trimacrocyclic
 derivative of 1,4,7-triazacyclononane
;
_journal_coden_Cambridge         186
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1226
_journal_page_last               1232
_journal_paper_doi               10.1039/B105595J
_journal_year                    2002
_chemical_formula_sum            'C54 H112 Cl6 Cu6 N18 O32'
_chemical_formula_weight         2119.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2001-05-12
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 109.377(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4299(4)
_cell_length_b                   13.9410(6)
_cell_length_c                   21.463(1)
_cell_measurement_temperature    173(2)
_cell_volume                     4073.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04795
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35456
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.76
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2188.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   2.214
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0490
_refine_ls_shift/su_mean         0.0033
_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         0.0753
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                6913
_reflns_number_total             11925
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            B105595J.TXT
_cod_data_source_block           k044
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C54 H112 Cl6 Cu6 N18 O32 '
_cod_database_code               7014295