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_7110283
_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            'C88 H202 Cl13 Cu36 K5 N8 O113'
_chemical_formula_weight         6124.37
_chemical_name_common
;
Tetra(methanol)tetrapotassium (dotrikonta(\3-hydroxy)tetra(\-
hydroxy) tetra(\-methoxy)dodecachlorooctakis-(N,N-bis-(2-
carboxyethyl)glycinato)-pentaaquohexatrikontacopper(ii)potassium)
chloride 16(methanol) solvate
;
_chemical_name_systematic
;
Tetra(methanol)tetrapotassium [dotrikonta(\3-hydroxy)tetra(\-hydroxy)
tetra(\-methoxy)dodecachlorooctakis-{N,N-bis-(2-carboxyethyl)glycinato}-
pentaaquohexatrikontacopper(II)potassium] chloride 16(methanol) solvate

;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.883(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.678(3)
_cell_length_b                   20.6184(13)
_cell_length_c                   16.8709(16)
_cell_measurement_reflns_used    4296
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.32
_cell_volume                     9594.8(16)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 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 6.667
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '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  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6100
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1081
_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^)+(0.1810P)^2^+42.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.3338
_reflns_number_gt                4417
_reflns_number_total             9294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403735asup1.cif
_cod_data_source_block           cu36
_cod_original_cell_volume        9594.9(14)
_cod_database_code               7110283