Introduction of a luminescent sensor for tracking trace levels of hydrazine in insect pollinated cropland flowers
Saha, Shrabani; Das, Sujoy; Sarkar, Olivia; Chattopadhyay, Ansuman; Rissanen, Kari; Sahoo, Prithidipa; New Journal of Chemistry 45 (2021) 17095–17100; doi:10.1039/D1NJ02661E

data_7060857
_publ_section_title
;
 Introduction of a luminescent sensor for tracking trace levels of
 hydrazine in insect pollinated cropland flowers
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17095
_journal_page_last               17100
_journal_paper_doi               10.1039/D1NJ02661E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 N2 O2'
_chemical_formula_sum            'C26 H18 N2 O2'
_chemical_formula_weight         390.42
_chemical_name_systematic
2-(9-ethyl-9H-carbazol-3-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-24 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.460(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.321(7)
_cell_length_b                   16.443(11)
_cell_length_c                   23.688(16)
_cell_measurement_reflns_used    8907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.17
_cell_volume                     4020(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.016
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4778
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1610 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.6407.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1632
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0448P)^2^+0.4959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3902
_reflns_number_total             7072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02661e2.cif
_cod_data_source_block           NCD
_cod_depositor_comments          'Adding full bibliography for 7060857.cif.'
_cod_database_code               7060857
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01C(H01B,H01C), C01F(H01J,H01K)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00M(H00M), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C012(H012), C014(H014),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01H),
 C01D(H01D), C01E(H01I), C01G(H01L), C01H(H01M), C01K(H01Q), C01L(H01R),
 C01M(H01S), C01N(H01T)
2.c Idealised Me refined as rotating group:
 C01J(H01N,H01O,H01P), C01O(H01E,H01F,H01G)
;
_shelx_res_checksum              13118
_olex2_submission_special_instructions 'No special instructions were received'