A Zn Metal-Organic Framework with High Stability and Sorption Selectivity for CO2.
Wang, Rongming; Liu, Xiaobin; Qi, Dongdong; Xu, Yuwen; Zhang, Liangliang; Liu, Xiaoqing; Jiang, Jianzhuang; Dai, Fangna; Xiao, Xin; Sun, Daofeng; Inorganic chemistry 54 (2015) 10587–10592; doi:10.1021/acs.inorgchem.5b01232

data_4346289
_publ_section_title
;
 A Zn Metal-Organic Framework with High Stability and Sorption Selectivity
 for CO2.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10587
_journal_page_last               10592
_journal_paper_doi               10.1021/acs.inorgchem.5b01232
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C11 H7 N O6 Zn'
_chemical_formula_sum            'C11 H7 N O6 Zn'
_chemical_formula_weight         314.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.047(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6956(8)
_cell_length_b                   14.1289(9)
_cell_length_c                   10.9783(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1302.54(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5731
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_correction_T_min  0.7897
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         2.023
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1477P)^2^+4.5415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                2206
_reflns_number_total             2660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01232_si_002.cif
_cod_data_source_block           exp_2331-sr
_cod_original_cell_volume        1302.54(17)
_cod_database_code               4346289
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11A \\sim C11B \\sim C12A \\sim C12B: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.001
3. Others
 Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=FVAR(1)
 Sof(C11B)=Sof(H11B)=1-FVAR(2)
 Sof(C11A)=Sof(H11A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B)
;
_olex2_submission_special_instructions 'No special instructions were received'