Electronic structure and magnetic properties of a trigonal prismatic CuII6 cluster
Zueva, Ekaterina M.; Petrova, Maria M.; Herchel, Radovan; Trávníček, Zdeněk; Raptis, Raphael G.; Mathivathanan, Logesh; McGrady, John E.; Dalton Transactions  (2009) 5924–5932; doi:10.1039/b907805c

data_7001739
_publ_section_title
;
 Electronic structure and magnetic properties of a trigonal prismatic
 CuII6 cluster
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              5924
_journal_page_last               5932
_journal_paper_doi               10.1039/b907805c
_journal_year                    2009
_chemical_formula_sum            'C103 H80 Br9 Cl6 Cu6 N19 O2 P2'
_chemical_formula_weight         2990.92
_chemical_name_common            Br,Br-cage
_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                 92.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.005(3)
_cell_length_b                   21.971(3)
_cell_length_c                   26.499(4)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      51.589
_cell_measurement_theta_min      5.389
_cell_volume                     11054(3)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41800
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.619
_exptl_absorpt_correction_T_max  0.16245
_exptl_absorpt_correction_T_min  0.09938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+19.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                7534
_reflns_number_total             13421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907805c.txt
_cod_data_source_block           rgr2682t
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001739