Enhancing the stability and porosity of penetrated metal-organic frameworks through the insertion of coordination sites.
Feng, Rui; Jia, Yan-Yuan; Li, Zhao-Yang; Chang, Ze; Bu, Xian-He; Chemical science 9 (2018) 950–955; doi:10.1039/c7sc04192f

data_1548397
_publ_section_title
;
 Enhancing the stability and porosity of penetrated metal-organic
 frameworks through the insertion of coordination sites.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              950
_journal_page_last               955
_journal_paper_doi               10.1039/c7sc04192f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C36 H20 Co2 N6 O15'
_chemical_formula_weight         894.44
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   46.6983(3)
_cell_length_b                   46.6983(3)
_cell_length_c                   46.6983(3)
_cell_measurement_reflns_used    2483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.2060
_cell_measurement_theta_min      3.1350
_cell_volume                     101836.4(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            16582
_diffrn_reflns_theta_full        54.94
_diffrn_reflns_theta_max         54.94
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_T_max  0.4409
_exptl_absorpt_correction_T_min  0.3761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    0.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             21696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF, CH3CN and H2O'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.656
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.000072(17)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.1495
_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^)+(0.3300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3603
_refine_ls_wR_factor_ref         0.4440
_reflns_number_gt                1649
_reflns_number_total             2913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc04192f2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548396--1548397.cif.
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_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               1548397