Nitrogen-Doped Microporous Carbons Derived from Pyridine Ligand-Based Metal-Organic Complexes as High-Performance SO<sub>2</sub> Adsorption Sorbents.
Wang, Ani; Fan, Ruiqing; Pi, Xinxin; Zhou, Yuze; Chen, Guangyu; Chen, Wei; Yang, Yulin; ACS applied materials & interfaces 10 (2018) 37407–37416; doi:10.1021/acsami.8b12739

data_4515320
_publ_section_title
;
 Nitrogen-Doped Microporous Carbons Derived from Pyridine Ligand-Based
 Metal-Organic Complexes as High-Performance SO<sub>2</sub> Adsorption
 Sorbents.
;
_journal_issue                   43
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              37407
_journal_page_last               37416
_journal_paper_doi               10.1021/acsami.8b12739
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C19 H12 N6 O6 Zn'
_chemical_formula_weight         485.74
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.29(3)
_cell_angle_beta                 80.04(3)
_cell_angle_gamma                63.70(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0117(18)
_cell_length_b                   9.5162(19)
_cell_length_c                   12.398(3)
_cell_measurement_reflns_used    3307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.671
_cell_volume                     936.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6601
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.671
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2791
_reflns_number_total             3296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b12739_si_003.cif
_cod_data_source_block           MOC-2
_cod_database_code               4515320
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              91291
_shelx_hkl_checksum              32368