Metal-Organic Polyhedron Based on a CuII Paddle-Wheel Secondary Building Unit at the Truncated Octahedron Corners
M. Jaya Prakash; Yang Zou; Seunghee Hong; Mira Park; Minh-Phuong Ngoc Bui; Gi Hun Seong; Myoung Soo Lah; Inorganic Chemistry 48 (2009) 1281–1283; doi:10.1021/ic802382p

data_4301521
_publ_section_title
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Metal-Organic Polyhedron Based on a CuII Paddle-Wheel Secondary Building
Unit at the Truncated Octahedron Corners
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1281
_journal_page_last               1283
_journal_paper_doi               10.1021/ic802382p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C280 H238 Cu12 N34 O84'
_chemical_formula_sum            'C280 H238 Cu12 N34 O84'
_chemical_formula_weight         6185.52
_chemical_name_systematic
; 
 ? 
;
_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                 90.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.550(7)
_cell_length_b                   36.157(7)
_cell_length_c                   34.542(7)
_cell_measurement_reflns_used    41998
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.11
_cell_volume                     45649(15)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            78345
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             12704
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.00031(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   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         41998
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.1129
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3390
_refine_ls_wR_factor_ref         0.3798
_reflns_number_gt                23745
_reflns_number_total             41998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802382p_si_001.cif
_cod_data_source_block           p8_08mo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        45648(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301521