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_7014294
_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        '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            'C27 H63.4 Cl4 Cu3 N9 O23.2'
_chemical_formula_weight         1217.89
_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'
_audit_creation_date             2001-05-15
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                67.028(1)
_cell_angle_beta                 72.983(1)
_cell_angle_gamma                67.912(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1020(5)
_cell_length_b                   13.6888(7)
_cell_length_c                   17.053(1)
_cell_measurement_temperature    173(2)
_cell_volume                     2374.6(2)
_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  0.03385
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21040
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            aqua
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1258.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.517
_refine_ls_goodness_of_fit_ref   1.741
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     640
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          3.4056
_refine_ls_shift/su_mean         0.1122
_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         0.0677
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                6897
_reflns_number_total             12260
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            B105595J.TXT
_cod_data_source_block           k014
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C27 H63.40 Cl4 Cu3 N9 O23.20 '
_cod_database_code               7014294