A novel nonanuclear CuII carboxylate-bridged cluster aggregate with an S= 7/2 ground spin state.
Murugesu, Muralee; King, Philippa; Clérac, Rodolphe; Anson, Christopher E; Powell, Annie K; Chemical communications (Cambridge, England)  (2004) 740–741; doi:10.1039/b316233h

data_7102534
_publ_section_title
;
 A novel nonanuclear CuII carboxylate-bridged cluster aggregate with an
 S= 7/2 ground spin state.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              740
_journal_page_last               741
_journal_paper_doi               10.1039/b316233h
_journal_year                    2004
_chemical_formula_sum            'C78 H96 Cu9 N6 O48'
_chemical_formula_weight         2457.47
_chemical_name_common
;
(hexakis-(N-(carboxymethyl)-N-(2-carboxyphenyl)glycinato)-
tris(methanol)-nonacopper(ii)) hexamehanol solvate
;
_chemical_name_systematic
;
[hexakis-{N-(carboxymethyl)-N-
(2-carboxyphenyl)glycinato}-tris(methanol)-nonacopper(II)]
hexamehanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.453(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6762(9)
_cell_length_b                   17.3686(11)
_cell_length_c                   21.3680(18)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.35
_cell_volume                     4683.3(6)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         8575
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                5481
_reflns_number_total             8575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316233h.txt
_cod_data_source_block           cu9
_cod_database_code               7102534