Structure and Magnetic Properties of a Giant Cu44II Aggregate Which Packs with a Zeotypic Superstructure
Muralee Murugesu; Rodolphe Clérac; Christopher E. Anson; Annie K. Powell; Inorganic Chemistry 43 (2004) 7269–7271; doi:10.1021/ic0487171

data_4311975
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@chemie.uni-karlsruhe.de
_publ_contact_author_phone       '+44 721 608 2135'
_publ_section_title
;
 Structure and Magnetic Properties of a Giant Cu44II Aggregate Which Packs
 with a Zeotypic Superstructure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7269
_journal_page_last               7271
_journal_paper_doi               10.1021/ic0487171
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C108 H402 Br12 Cu44 N12 O221'
_chemical_formula_weight         9161.10
_chemical_name_systematic
; 
 [di(\m8-bromo)octabromohexatrikonta(\m3-hydroxy)tetra(\m-hydroxy)
dodekakis-{N,N-bis-(2-carboxyethyl)-3-aminopropanoato}-octaeikosi(aquo)
tetratetrakontacopper(II)] dibromide 81(water)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.216(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.5141(19)
_cell_length_b                   33.783(2)
_cell_length_c                   29.9408(19)
_cell_measurement_reflns_used    22699
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.21
_cell_volume                     30842(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'XP: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'XCIF: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'XL: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'XS: SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_sigmaI/netI    0.1761
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            75559
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         34317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                14844
_reflns_number_total             34317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0487171si20040914_052720.cif
_cod_data_source_block           cu44
_cod_original_cell_volume        30841(3)
_cod_database_code               4311975