Pillar-Layered Metal-Organic Framework with Sieving Effect and Pore Space Partition for Effective Separation of Mixed Gas C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub>.
Hong, Xu-Jia; Wei, Qin; Cai, Yue-Peng; Wu, Bing-Bing; Feng, Hai-Xing; Yu, Ying; Dong, Ren-Feng; ACS applied materials & interfaces 9 (2017) 29374–29379; doi:10.1021/acsami.7b10420

data_4516652
_publ_section_title
;
 Pillar-Layered Metal-Organic Framework with Sieving Effect and Pore Space
 Partition for Effective Separation of Mixed Gas
 C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub>.
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              29374
_journal_page_last               29379
_journal_paper_doi               10.1021/acsami.7b10420
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C52 H36 Cd5 N8 O28'
_chemical_formula_weight         1782.89
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 100.927(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.039(7)
_cell_length_b                   13.034(6)
_cell_length_c                   42.157(18)
_cell_measurement_reflns_used    1587
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      2.614
_cell_volume                     8653(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.1658
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            19506
_diffrn_reflns_theta_full        24.33
_diffrn_reflns_theta_max         24.33
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.8081
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2603
_reflns_number_gt                3152
_reflns_number_total             6959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b10420_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      I2/a
_cod_database_code               4516652