A Highly Stable Nanotubular MOF Rotator for Selective Adsorption of Benzene and Separation of Xylene Isomers.
Huang, Wei; Jiang, Jun; Wu, Dayu; Xu, Jun; Xue, Bing; Kirillov, Alexander M.; Inorganic chemistry 54 (2015) 10524–10526; doi:10.1021/acs.inorgchem.5b01581

data_4346498
_publ_section_title
;
 A Highly Stable Nanotubular MOF Rotator for Selective Adsorption of
 Benzene and Separation of Xylene Isomers.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10524
_journal_page_last               10526
_journal_paper_doi               10.1021/acs.inorgchem.5b01581
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C7 H4 O2 Zn0.5'
_chemical_formula_weight         152.79
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3 m :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            36
_cell_length_a                   28.7611(18)
_cell_length_b                   28.7611(18)
_cell_length_c                   8.1675(11)
_cell_measurement_reflns_used    1596
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.45
_cell_volume                     5851.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12814
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.8332
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.787
_refine_diff_density_min         -4.603
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1596
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      4.533
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0819
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+302.8734*P+(0.0001P)^2^+0.0000sin\q/\l] 
 where P = 0.83330Fo^2^ + 0.16670Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                1514
_reflns_number_total             1596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01581_si_002.cif
_cod_data_source_block           180k
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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 
;
_cod_original_sg_symbol_H-M      'R-3m  '
_cod_original_formula_sum        'C7 H4 O2 Zn0.50'
_cod_database_code               4346498