Controllable synthesis of isoreticular pillared-layer MOFs: gas adsorption, iodine sorption and sensing small molecules
Hu, Xiao-Li; Liu, Fu-Hong; Wang, Hai-Ning; Qin, Chao; Sun, Chun-Yi; Su, Zhong-Min; Liu, Fu-Chen; J. Mater. Chem. A 2 (2014) 14827–; doi:10.1039/C4TA01749H

data_7235761
_publ_section_title
;
 Controllable synthesis of isoreticular pillared-layer MOFs: gas
 adsorption, iodine sorption and sensing small molecules
;
_journal_issue                   36
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              14827
_journal_paper_doi               10.1039/C4TA01749H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C18 H12 N6 O5 Zn2'
_chemical_formula_weight         523.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.41
_cell_angle_beta                 91.29
_cell_angle_gamma                90.88
_cell_formula_units_Z            4
_cell_length_a                   13.628(5)
_cell_length_b                   13.644(5)
_cell_length_c                   19.080(5)
_cell_measurement_reflns_used    16642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      1.85
_cell_volume                     3344.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16642
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         24.42
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7026
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         10891
_refine_ls_number_restraints     2322
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                6900
_reflns_number_total             10891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01749h2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' 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_database_code               7235761