A simple phenazine derivative fluorescence sensor for detecting formaldehyde
Wei, Tai-Bao; Dang, Li-Rong; Hu, Jian-Peng; Jia, Yu; Lin, Qi; Yao, Hong; Shi, Bingbing; Zhang, You-Ming; Qu, Wen-Juan; New Journal of Chemistry 46 (2022) 20658–20663; doi:10.1039/D2NJ02586H

data_7061657
_publ_section_title
;
 A simple phenazine derivative fluorescence sensor for detecting
 formaldehyde
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20658
_journal_page_last               20663
_journal_paper_doi               10.1039/D2NJ02586H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C7 H3 N O2)'
_chemical_formula_sum            'C14 H6 N2 O4'
_chemical_formula_weight         266.21
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-28 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.202(6)
_cell_angle_beta                 107.895(6)
_cell_angle_gamma                100.224(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6356(5)
_cell_length_b                   8.2211(5)
_cell_length_c                   9.0033(7)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    294.26(10)
_cell_measurement_theta_max      69.3910
_cell_measurement_theta_min      8.1180
_cell_volume                     528.26(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.26(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_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    132.00 164.00   1.00    1.50    --  108.00 111.00 -30.00   32
  2  \w    105.00 131.00   1.00    1.50    --  108.00 111.00 -30.00   26
  3  \w     84.00 162.00   1.00    1.50    --  108.00  77.00 -90.00   78
  4  \w    116.00 142.00   1.00    1.50    --  108.00 111.00-180.00   26
  5  \w    147.00 173.00   1.00    1.50    --  108.00 111.00-180.00   26
  6  \w     84.00 176.00   1.00    1.50    --  108.00  25.00-120.00   92
  7  \w    102.00 152.00   1.00    1.50    --  108.00 111.00  90.00   50
  8  \w    122.00 178.00   1.00    1.50    --  108.00 111.00 120.00   56
  9  \w     93.00 173.00   1.00    1.50    --  108.00  63.00 150.00   80
 10  \w     90.00 134.00   1.00    1.50    --  108.00 -38.00 120.00   44
 11  \w     71.00 103.00   1.00    1.50    --  108.00-106.00  94.00   32
 12  \w     42.00 146.00   1.00    1.50    --  108.00 -91.00 150.00  104
 13  \w     52.00 114.00   1.00    1.50    --  108.00-111.00 -30.00   62
 14  \w     38.00 126.00   1.00    1.50    --  108.00 -50.00   0.00   88
 15  \w     42.00  67.00   1.00    1.50    --  108.00 -38.00 120.00   25
 16  \w     21.00 127.00   1.00    1.50    --   54.00  19.00 120.00  106
 17  \w     39.00  69.00   1.00    1.00    --    0.00  57.00 150.00   30
 18  \w    -17.00  14.00   1.00    1.00    --    0.00  57.00 150.00   31
 19  \w     -4.00  73.00   1.00    1.50    --   54.00 -57.00 -60.00   77
 20  \w     25.00 107.00   1.00    1.50    --   54.00-125.00-180.00   82
 21  \w      9.00  69.00   1.00    1.50    --   54.00 -57.00-150.00   60
 22  \w     28.00 113.00   1.00    1.50    --   54.00  38.00-150.00   85
 23  \w     -2.00  32.00   1.00    1.00    --    0.00  57.00 -90.00   34
 24  \w     30.00  55.00   1.00    1.50    --   54.00-125.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0520787000
_diffrn_orient_matrix_UB_12      0.0733662000
_diffrn_orient_matrix_UB_13      -0.1413739000
_diffrn_orient_matrix_UB_21      0.2061651000
_diffrn_orient_matrix_UB_22      0.0493640000
_diffrn_orient_matrix_UB_23      0.1026378000
_diffrn_orient_matrix_UB_31      0.0370892000
_diffrn_orient_matrix_UB_32      -0.1690510000
_diffrn_orient_matrix_UB_33      -0.0439887000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3178
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.671
_diffrn_reflns_theta_min         5.172
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0714P)^2^+0.0719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1653
_reflns_number_total             1930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02586h2.cif
_cod_data_source_block           shida_5
_cod_depositor_comments          'Adding full bibliography for 7061657.cif.'
_cod_original_cell_volume        528.27(6)
_cod_database_code               7061657
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.919
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C7(H7), N2(H2), C13(H13), C14(H14)
;
_shelx_res_checksum              3541
_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 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.806