Pillared-bilayer zinc(ii)‒organic laminae: pore modification and selective gas adsorption
Lee, Li-Wei; Luo, Tzuoo-Tsair; Lo, Sheng-Han; Lee, Gene-Hsiang; Peng, Shie-Ming; Liu, Yen-Hsiang; Lee, Sheng-Long; Lu, Kuang-Lieh; CrystEngComm 17 (2015) 6320–; doi:10.1039/C5CE00923E

data_7221150
_publ_section_title
;
 Pillared-bilayer zinc(ii)--organic laminae: pore modification and
 selective gas adsorption
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6320
_journal_paper_doi               10.1039/C5CE00923E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C16 H16 N4 O5 Zn'
_chemical_formula_sum            'C16 H16 N4 O5 Zn'
_chemical_formula_weight         409.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2015-06-30 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.521(3)
_cell_length_b                   7.7378(15)
_cell_length_c                   15.997(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1724.3(6)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14058
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+5.7765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                3122
_reflns_number_total             3795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00923e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7221150--7221152.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7221150