An ultrafast responsive NO<sub>2</sub> gas sensor based on a hydrogen-bonded organic framework material.
Wang, Yijie; Liu, Di; Yin, Jianbo; Shang, Yanxue; Du, Juan; Kang, Zixi; Wang, Rongming; Chen, Yanli; Sun, Daofeng; Jiang, Jianzhuang; Chemical communications (Cambridge, England) 56 (2020) 703–706; doi:10.1039/c9cc09171h

data_7125818
_publ_section_title
;
 An ultrafast responsive NO<sub>2</sub> gas sensor based on a
 hydrogen-bonded organic framework material.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              703
_journal_page_last               706
_journal_paper_doi               10.1039/c9cc09171h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C28 H21 N12, C3 H7 N O'
_chemical_formula_sum            'C31 H29 N13 O'
_chemical_formula_weight         599.67
_chemical_name_systematic        HOF
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.826(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6866(6)
_cell_length_b                   6.5849(3)
_cell_length_c                   34.8753(18)
_cell_measurement_reflns_used    3484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.4620
_cell_measurement_theta_min      5.0620
_cell_volume                     3818.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.058
_diffrn_reflns_theta_min         3.521
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  67.4620
_exptl_absorpt_correction_T_min  5.0620
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0825
_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^)+(0.1342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3650
_reflns_number_total             6795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09171h2.cif
_cod_data_source_block           UPC-H4
_cod_depositor_comments
'Adding full bibliography for 7125818--7125819.cif.'
_cod_database_code               7125818
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N11(H11), C10(H10), C25(H25), C22(H22), C24(H24), C16(H16), C17(H17),
 C21(H21), C11(H11A), C7(H7), C3(H3), C8(H8), C2(H2), C33(H33)
2.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N6(H6A,H6B), N2(H2A,H2B), N1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'