Microporous metal‒organic framework containing cages with adjustable portal dimensions for adsorptive CO2 separation
Yoon, Jung Hee; Kim, Dongwook; Song, Xiaokai; Han, Seungwan; Shin, Jiho; Hong, Suk Bong; Lah, Myoung Soo; RSC Advances 2 (2012) 11566–; doi:10.1039/c2ra22118g

data_7238763
_publ_section_title
;
 Microporous metal--organic framework containing cages with adjustable
 portal dimensions for adsorptive CO2 separation
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              11566
_journal_paper_doi               10.1039/c2ra22118g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C120 H90 Co6.5 N3 O29'
_chemical_formula_weight         2421.00
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.820(5)
_cell_length_b                   36.820(5)
_cell_length_c                   45.036(9)
_cell_measurement_reflns_used    93885
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_cell_volume                     52876(15)
_computing_cell_refinement       'RAPID AUTO software'
_computing_data_collection       'RAPID AUTO software'
_computing_data_reduction        'RAPID AUTO software'
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Image plate detector'
_diffrn_measurement_method       'omega scan'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            125964
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO software'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             22293
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_platon_squeeze_details
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The least-squares refinement was performed with the modification of the
structure factors for the electron densities of the completely disordered
solvent region (8836 A3, 16.7 % of the crystal volume, 1700 solvent
electrons [~35 DMA molecules] per unit cell) using the SQUEEZE option
of PLATON. As the reported formula is 1/18 of the unit cell, this then
implies that there are 35/18 = ~2 DMA molecules per Co^II^~13/2~ moiety.

;
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         26172
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0419P)^2^+460.4248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                20381
_reflns_number_total             26172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22118g.txt
_cod_data_source_block           l11_97r3b
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C120 H90 Co6.50 N3 O29'
_cod_database_code               7238763