A highly selective visual paper-based detector for hydrazine and MCL luminogens based on fluorinated-pyrrole-functionalized triphenylamine
Zhou, Yuan; Liu, Tingting; Zheng, Shuang; Wang, Xinyuan; Zhang, Mei; Irfan, Majeed; Zhang, Yuanyuan; Wang, Hui; Zeng, Zhuo; New Journal of Chemistry 45 (2021) 20173–20180; doi:10.1039/D1NJ03642D

data_7060971
_publ_section_title
;
 A highly selective visual paper-based detector for hydrazine and MCL
 luminogens based on fluorinated-pyrrole-functionalized triphenylamine
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20173
_journal_page_last               20180
_journal_paper_doi               10.1039/D1NJ03642D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 N2 O'
_chemical_formula_sum            'C29 H22 N2 O'
_chemical_formula_weight         414.48
_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_date             2018-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                101.526(4)
_cell_angle_beta                 90.300(4)
_cell_angle_gamma                109.404(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7989(4)
_cell_length_b                   9.2736(4)
_cell_length_c                   15.9266(8)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4480
_cell_measurement_theta_min      5.1530
_cell_volume                     1061.34(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -24.00  74.00   1.00    1.90    --   40.84 -77.00 -90.00   98
  2  \w     49.00 138.00   1.00    7.60    --  108.22 -61.00-180.00   89
  3  \w     83.00 122.00   1.00    7.60    --  108.22-125.00-120.00   39
  4  \w     37.00 119.00   1.00    7.60    --  108.22-125.00  30.00   82
  5  \w     36.00  75.00   1.00    7.60    --  108.22-125.00-120.00   39
  6  \w     78.00 172.00   1.00    7.60    --  108.22  30.00 -90.00   94
  7  \w     99.00 143.00   1.00    7.60    --  108.22 125.00-180.00   44
  8  \w    106.00 176.00   1.00    7.60    --  108.22 125.00-150.00   70
  9  \w    101.00 177.00   1.00    7.60    --  108.22 125.00 -90.00   76
 10  \w     80.00 174.00   1.00    7.60    --  108.22  30.00   0.00   94
 11  \w    115.00 157.00   1.00    7.60    --  108.22 125.00 150.00   42
 12  \w   -113.00 -12.00   1.00    1.90    --  -40.84 -57.00  30.00  101
 13  \w   -112.00 -16.00   1.00    1.90    --  -40.84 -57.00 150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0993793000
_diffrn_orient_matrix_UB_12      0.0334030000
_diffrn_orient_matrix_UB_13      -0.0737912000
_diffrn_orient_matrix_UB_21      -0.0056075000
_diffrn_orient_matrix_UB_22      0.1513074000
_diffrn_orient_matrix_UB_23      0.0592499000
_diffrn_orient_matrix_UB_31      0.1849829000
_diffrn_orient_matrix_UB_32      0.0921718000
_diffrn_orient_matrix_UB_33      -0.0291332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6113
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.640
_diffrn_reflns_theta_min         5.176
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.2401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3687
_reflns_number_total             4066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03642d2.cif
_cod_data_source_block           18050301
_cod_depositor_comments
'Adding full bibliography for 7060971--7060972.cif.'
_cod_database_code               7060971
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     TPAPLCHO
_reflns_odcompleteness_completeness 98.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C2(H2), C22(H22), C5(H5), C3(H3), C6(H6), C9(H9),
 C19(H19), C21(H21), C11(H11), C10(H10), C13(H13), C15(H15), C12(H12), C31(H31),
  C27(H27), C18(H18), C29(H29), C17(H17), C28(H28), C16(H16)
;
_olex2_date_sample_data_collection 2018-05-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.707