A new type of oxygen bridged CuII36 aggregate formed around a central {KCl6}5? unitElectronic supplementary information (ESI) available: magnetic data as ? versus T and EPR data. See http://www.rsc.org/suppdata/cc/b4/b403735a/
Murugesu, Muralee; Cl�rac, Rodolphe; Anson, Christopher E.; Powell, Annie K.; Chemical Communications  (2004) 1598–1599; doi:10.1039/b403735a

data_7110284
_publ_section_title
;
 A new type of oxygen bridged CuII36 aggregate formed around a central
 {KCl6}5? unitElectronic supplementary information (ESI) available:
 magnetic data as ? versus T and EPR data. See
 http://www.rsc.org/suppdata/cc/b4/b403735a/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1598
_journal_page_last               1599
_journal_paper_doi               10.1039/b403735a
_journal_year                    2004
_chemical_formula_sum            'C89 H228 Cl15 Cu38 K5 N8 O117'
_chemical_formula_weight         6424.56
_chemical_name_common
;
(dotrikonta(mu3-hydroxy)penta(mu-hydroxy)tri(mu-methoxy)
tetrachloro-octakis-(N,N-bis-(2-carboxyethyl)glycinato)-tetraaquo-
hexatrikontacopper(ii))(hendecachlorotriaquo pentapotassiumdicopper(i))
22(methanol) solvate
;
_chemical_name_systematic
;
[dotrikonta(\m3-hydroxy)penta(\m-hydroxy)tri(\m-methoxy)
tetrachloro-octakis-{N,N-bis-(2-carboxyethyl)glycinato}-
tetraaquo-hexatrikontacopper(II)][hendecachlorotriaquo
pentapotassiumdicopper(I)] 22(methanol) solvate

;
_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_method           SHELXL-97
_cell_angle_alpha                75.531(1)
_cell_angle_beta                 70.208(1)
_cell_angle_gamma                79.806(1)
_cell_formula_units_Z            1
_cell_length_a                   17.2684(13)
_cell_length_b                   17.3396(13)
_cell_length_c                   18.4210(13)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.27
_cell_volume                     4999.4(6)
_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 0.981
_diffrn_measured_fraction_theta_max 0.875
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.1670
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24080
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         21203
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                9380
_reflns_number_total             21203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403735asup1.cif
_cod_data_source_block           cu38
_cod_database_code               7110284