A highly porous metal organic framework, constructed from a cuboctahedral super-molecular building block, with exceptionally high methane uptake
Ulrich Stoeck; Simon Krause; Volodymyr Bon; Irena Senkovska; Stefan Kaskel; Chem.Commun. 48 (2012) 10841–; doi:10.1039/c2cc34840c

data_7108520
_publ_section_title
;
 A highly porous metal organic framework, constructed from a cuboctahedral
 super-molecular building block, with exceptionally high methane uptake
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_journal_name_full               Chem.Commun.
_journal_page_first              10841
_journal_paper_doi               10.1039/c2cc34840c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F 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            24
_cell_length_a                   46.588(5)
_cell_length_b                   46.588(5)
_cell_length_c                   46.588(5)
_cell_measurement_reflns_used    342
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.57
_cell_volume                     101117(19)
_computing_cell_refinement       Mosflm
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        Scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            9285
_diffrn_reflns_theta_full        34.15
_diffrn_reflns_theta_max         34.15
_diffrn_reflns_theta_min         3.22
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scala
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             9888
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The SQUEEZE procedure (PLATON) was used to correct intensities
corresponding to disordered solvent molecules, located in pores.
The resulted hkl file was used at the final refinement stage.
Crystal data from original dataset:
Overall formula: C40H20Cu2N2O10x5.2C5H9NO (NMP)
Formula weight: 1331.15
Calculated density: 0.525
F(OOO): 16627
_exptl_absorpt_coefficient_mu 0.504
_refine_ls_R_factor_all 0.1785
_refine_ls_R_factor_gt 0.1080
_refine_ls_wR_factor_ref 0.3473
_refine_ls_wR_factor_gt 0.3265
_refine_ls_goodness_of_fit_ref 1.723
_refine_ls_restrained_S_all 1.723
_refine_diff_density_max 0.414
_refine_diff_density_min -0.426
_refine_diff_density_rms 0.071

;
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0630
_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^)+(0.1034P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                2402
_reflns_number_total             5122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34840c.txt
_cod_data_source_block           DUT-49(Cu)
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7108520