Post-cycloaddition modification of a porous MOF for improved GC separation of ethanol and water
Zhang, Ya-Jun; Chen, Cheng; Ji, Min; Cai, Li-Xuan; Tan, Bin; Yang, Xiao-Dong; Zhang, Jie; Dalton Trans.  (2017) –; doi:10.1039/C7DT01147D

data_7042852
_publ_section_title
;
 Post-cycloaddition modification of a porous MOF for improved GC
 separation of ethanol and water
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01147D
_journal_year                    2017
_chemical_formula_sum            'C40 H32 N4 O4 Zn'
_chemical_formula_weight         698.07
_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
_audit_update_record
;
2017-03-05 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.555(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6587(9)
_cell_length_b                   24.8939(7)
_cell_length_c                   22.3270(8)
_cell_measurement_reflns_used    6171
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.2160
_cell_measurement_theta_min      3.7590
_cell_volume                     12747.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25463
_diffrn_reflns_theta_full        75.08
_diffrn_reflns_theta_max         75.08
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8082
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         12663
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0853
_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^)+(0.1320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2595
_reflns_number_gt                5786
_reflns_number_total             12663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01147d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        12747.0(7)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7042852