Aggregation induced emission enhancement (AIEE) of tripodal pyrazole derivatives for sensing of nitroaromatics and vapor phase detection of picric acid
Kandel, Shambhu; Sathish, Veerasamy; Mathivathanan, Logesh; Morozov, Alexander N.; Mebel, Alexander M.; Raptis, Raphael G.; New Journal of Chemistry 43 (2019) 7251–; doi:10.1039/C9NJ00166B

data_7058289
_publ_section_title
;
 Aggregation induced emission enhancement (AIEE) of tripodal pyrazole
 derivatives for sensing of nitroaromatics and vapor phase detection of
 picric acid
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7251
_journal_paper_doi               10.1039/C9NJ00166B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C24 H27 I3 N6'
_chemical_formula_sum            'C24 H27 I3 N6'
_chemical_formula_weight         780.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-01-09 deposited with the CCDC.    2019-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3404(4)
_cell_length_b                   14.3252(6)
_cell_length_c                   22.6650(10)
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.908
_cell_measurement_theta_min      2.982
_cell_volume                     3032.6(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEx3'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52505
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.983
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0290P)^2^+4.4687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3583
_reflns_number_total             5389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00166b2.cif
_cod_data_source_block           sk247_0m_pl_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058287--7058293.cif.
;
_cod_database_code               7058289
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Others
 Fixed Sof: I3(0.57) I3A(0.43)
 Fixed Uiso: H7A(0.062) H7B(0.062) H10A(0.062) H10B(0.062) H11A(0.108)
 H11B(0.108) H11C(0.108) H8A(0.054) H8B(0.054) H12A(0.045) H12B(0.045)
 H13A(0.07) H13B(0.07) H13C(0.07) H9A(0.053) H9B(0.053) H14A(0.058) H14B(0.058)
 H15A(0.102) H15B(0.102) H15C(0.102) H16(0.059) H18(0.073) H19(0.053)
 H21(0.073) H22(0.053) H24(0.09)
 Fixed X: H7A(0.188978) H7B(0.201188) H10A(0.105382) H10B(0.1169)
 H11A(0.360794) H11B(0.356875) H11C(0.277743) H8A(0.209084) H8B(0.226469)
 H12A(0.333609) H12B(0.331551) H13A(0.155482) H13B(0.074788) H13C(0.087809)
 H9A(0.216594) H9B(0.206709) H14A(0.108071) H14B(0.114456) H15A(0.359011)
 H15B(0.271264) H15C(0.352595) H16(-0.111683) H18(-0.245291) H19(0.525976)
 H21(0.651298) H22(0.522336) H24(0.645104)
 Fixed Y: H7A(0.554789) H7B(0.658858) H10A(0.785605) H10B(0.86625)
 H11A(0.882938) H11B(0.797368) H11C(0.890123) H8A(0.883295) H8B(0.907999)
 H12A(0.682375) H12B(0.787957) H13A(0.769321) H13B(0.786395) H13C(0.685027)
 H9A(0.476226) H9B(0.557392) H14A(0.470509) H14B(0.451076) H15A(0.419002)
 H15B(0.352524) H15C(0.438466) H16(0.619954) H18(0.617114) H19(0.78976)
 H21(1.006026) H22(0.57461) H24(0.466567)
 Fixed Z: H7A(-0.20814) H7B(-0.187195) H10A(-0.212756) H10B(-0.259327) H11A(-
 0.239752) H11B(-0.196664) H11C(-0.179818) H8A(-0.398399) H8B(-0.331395) H12A(-
 0.47462) H12B(-0.45617) H13A(-0.527828) H13B(-0.468148) H13C(-0.493654) H9A(-
 0.416661) H9B(-0.463061) H14A(-0.274589) H14B(-0.342442) H15A(-0.334943) H15B(-
 0.293578) H15C(-0.26693) H16(-0.279027) H18(-0.114405) H19(-0.328993) H21(-
 0.422969) H22(-0.371934) H24(-0.522133)
;
_shelx_res_checksum              59626
_shelx_fab_checksum              18230
_olex2_submission_special_instructions 'No special instructions were received'