Porous metal-organic frameworks based on metal-organic polyhedra with nanosized cavities as supramolecular building blocks: two-fold interpenetrating primitive cubic networks of [Cu6L8]12+ nanocages.
Park, Jaejoon; Hong, Seunghee; Moon, Dohyun; Park, Mira; Lee, Kyungjin; Kang, Sangmi; Zou, Yang; John, Rohith P.; Kim, Ghyung Hwa; Lah, Myoung Soo; Inorganic chemistry 46 (2007) 10208–10213; doi:10.1021/ic7013623

data_4339375
_publ_section_title
;
 Porous metal-organic frameworks based on metal-organic polyhedra with
 nanosized cavities as supramolecular building blocks: two-fold
 interpenetrating primitive cubic networks of [Cu6L8]12+ nanocages.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10208
_journal_page_last               10213
_journal_paper_doi               10.1021/ic7013623
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C228 H221 Cl12 Cu6 N48 O79 S5'
_chemical_formula_weight         5864.47
_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                 110.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.650(8)
_cell_length_b                   26.670(5)
_cell_length_c                   43.877(9)
_cell_measurement_reflns_used    37213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      1.46
_cell_volume                     44694(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'DIAMOND 3.0'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'platinum coated silicon double crystal'
_diffrn_radiation_source         'Wigler beam line'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            68429
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-scalepack
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12060
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         37213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                18435
_reflns_number_total             37213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7013623-file001.cif
_cod_data_source_block           structure2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        44694(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339375