Direct Synthesis, Crystal Structure, High-Field EPR, and Magnetic Studies on an Octanuclear Heterometallic Cu(II)/Cd Complex of Triethanolamine
Elena A. Buvaylo; Vladimir N. Kokozay; Olga Yu. Vassilyeva; Brian W. Skelton; Igor L. Eremenko; Julia Jezierska; Andrew Ozarowski; Inorganic Chemistry 48 (2009) 11092–11097; doi:10.1021/ic901466h

data_4303697
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_6488_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08_6488_7107
_publ_section_title
;
Direct Synthesis, Crystal Structure, High-Field EPR, and Magnetic Studies
on an Octanuclear Heterometallic Cu(II)/Cd Complex of Triethanolamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11092
_journal_page_last               11097
_journal_paper_doi               10.1021/ic901466h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H78 Cd2 Cu6 I4 N6 O18, 4(C3 H7 N O)'
_chemical_formula_sum            'C48 H106 Cd2 Cu6 I4 N10 O22'
_chemical_formula_weight         2289.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-10-25T21:24:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.588(5)
_cell_angle_beta                 73.661(5)
_cell_angle_gamma                89.396(5)
_cell_formula_units_Z            1
_cell_length_a                   10.729(3)
_cell_length_b                   11.980(4)
_cell_length_c                   15.773(5)
_cell_measurement_reflns_used    5738
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.53
_cell_volume                     1871.0(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_unetI/netI     0.112
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17247
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.949
_exptl_absorpt_correction_T_max  .55
_exptl_absorpt_correction_T_min  .32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.323
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8294
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                4991
_reflns_number_total             8294
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic901466h_si_002.cif
_cod_data_source_block           lv772
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4303697