Engineering of ferrimagnetic Cu12-cluster arrays through supramolecular interactionsElectronic supplementary information (ESI) available: χT vs. T plot for K+ salt 1b at magnetic fields of 1 and 10 kOe. See http://www.rsc.org/suppdata/cc/b2/b201585b/
Murugesu, Muralee; Anson, Christopher E.; Powell, Annie K.; Chemical Communications  (2002) 1054–; doi:10.1039/b201585b

data_7114209
_publ_section_title
;
 Engineering of ferrimagnetic Cu12-cluster arrays through supramolecular
 interactionsElectronic supplementary information (ESI) available: \cT vs.
 T plot for K+ salt 1b at magnetic fields of 1 and 10 kOe. See
 http://www.rsc.org/suppdata/cc/b2/b201585b/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1054
_journal_paper_doi               10.1039/b201585b
_journal_year                    2002
_chemical_formula_sum            'C86 H128 Cs4 Cu12 N8 O66'
_chemical_formula_weight         3624.08
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.7889(8)
_cell_length_b                   18.7889(8)
_cell_length_c                   19.0882(8)
_cell_measurement_reflns_used    13266
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.17
_cell_volume                     5835.8(4)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3592
_refine_diff_density_max         9.138
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+120.5317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                3516
_reflns_number_total             4663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201585b.txt
_cod_data_source_block           cs4cu12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7114209