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_7125819
_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, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C34 H37 N14 O3'
_chemical_formula_weight         689.77
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-25
_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                 90.790(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2396(6)
_cell_length_b                   6.5461(2)
_cell_length_c                   33.4443(11)
_cell_measurement_reflns_used    3260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.2150
_cell_measurement_theta_min      5.2790
_cell_volume                     3555.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12711
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.603
_diffrn_reflns_theta_min         3.768
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  68.2150
_exptl_absorpt_correction_T_min  5.2790
_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    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1452
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1111P)^2^+1.6540P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             6450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09171h2.cif
_cod_data_source_block           UPC-H4a
_cod_depositor_comments
'Adding full bibliography for 7125818--7125819.cif.'
_cod_database_code               7125819
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.714
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1WB-O1W
 0.85 with sigma of 0.01
 O1W-H1WA
 0.85 with sigma of 0.01
 H1WA-H1WB
 1.34 with sigma of 0.01
 H1WB-H6A
 2.2 with sigma of 0.01
3.a Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C22(H22), C20(H20), C18(H18), C17(H17), C14(H14), C11(H11),
 C10(H10), C7(H7), C5(H5), C2(H2A), C1(H1), C31(H31), C34(H34)
3.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N6(H6A,H6B), N5(H5A,H5B), N3(H3A,H3B)
;
_shelx_res_checksum              70613
_olex2_submission_special_instructions 'No special instructions were received'