Introduction of cavities up to 4 nm into a hierarchically-assembled metal‒organic framework using an angular, tetratopic ligand
Zhuang, Wenjuan; Ma, Shengqian; Wang, Xi-Sen; Yuan, Daqiang; Li, Jian-Rong; Zhao, Dan; Zhou, Hong-Cai; Chemical Communications 46 (2010) 5223–5225; doi:10.1039/c0cc00779j

data_7111744
_publ_section_title
;
 Introduction of cavities up to 4 nm into a hierarchically-assembled
 metal--organic framework using an angular, tetratopic ligand
;
_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_page_first              5223
_journal_page_last               5225
_journal_paper_doi               10.1039/c0cc00779j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C41 H28 Cu2 O10'
_chemical_formula_weight         807.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            96
_cell_length_a                   67.283(10)
_cell_length_b                   67.283(10)
_cell_length_c                   67.283(10)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      9.8455
_cell_measurement_theta_min      2.1515
_cell_volume                     304590(8)
_computing_cell_refinement       'Bruker SAINT version 7.12A (Bruker, 2004)'
_computing_data_collection       'Bruker APEX2 Version 1.0-27 (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART APEXII CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'APS 15-ID'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1786
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            263037
_diffrn_reflns_theta_full        9.92
_diffrn_reflns_theta_max         9.92
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             39552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                6501
_reflns_number_total             8388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00779Jsup1.cif
_cod_data_source_block           PCN_21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        304590(78)
_cod_database_code               7111744