A rationally designed vapoluminescent compound with adsorptive channels and responsive luminophores for volatile organic compounds (VOCs).
Yang, Mingxue; Li, Xiao-Ning; Jia, Ji-Hui; Chen, Xu-Lin; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1179–1183; doi:10.1039/c8dt04360d

data_7048332
_publ_section_title
;
 A rationally designed vapoluminescent compound with adsorptive channels
 and responsive luminophores for volatile organic compounds (VOCs).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1179
_journal_page_last               1183
_journal_paper_doi               10.1039/c8dt04360d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C31 H21 N5 O2'
_chemical_formula_sum            'C31 H21 N5 O2'
_chemical_formula_weight         495.53
_chemical_name_systematic
'(4-(1'H-[1,3'-bipyrazol]-1'-yl) phenyl) (4-(10H-phenoxazin-10-yl)phenyl)methanone'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-23 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.175(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7416(4)
_cell_length_b                   5.58580(10)
_cell_length_c                   24.5679(8)
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      3.6510
_cell_volume                     2379.94(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
  1 omega  -49.00   27.00   1.0000    1.5600
omega____ theta____ kappa____ phi______ frames
    -      -40.8434   37.0000   30.0000 76

  2 omega  -49.00   23.00   1.0000    1.5600
omega____ theta____ kappa____ phi______ frames
    -      -40.8434   37.0000  150.0000 72

  3 omega  -71.00  -12.00   1.0000    1.5600
omega____ theta____ kappa____ phi______ frames
    -      -40.8434  -57.0000 -120.0000 59

  4 omega   66.00   97.00   1.0000    1.5600
omega____ theta____ kappa____ phi______ frames
    -       40.8434 -125.0000 -180.0000 31

  5 omega   24.00  107.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415  -94.0000  -60.0000 83

  6 omega   67.00  107.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415  -94.0000    0.0000 40

  7 omega   40.00   98.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415  -45.0000  -90.0000 58

  8 omega  120.00  176.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415   30.0000  -60.0000 56

  9 omega  107.00  170.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415   45.0000   60.0000 63

 10 omega   30.00   88.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415  -94.0000   90.0000 58

 11 omega   31.00   68.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415  -30.0000  120.0000 37

 12 omega   31.00   82.00   1.0000    6.2450
omega____ theta____ kappa____ phi______ frames
    -      108.5415  -30.0000  -30.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0150342000
_diffrn_orient_matrix_UB_12      0.2711870000
_diffrn_orient_matrix_UB_13      -0.0061997000
_diffrn_orient_matrix_UB_21      -0.0472416000
_diffrn_orient_matrix_UB_22      -0.0399846000
_diffrn_orient_matrix_UB_23      -0.0595152000
_diffrn_orient_matrix_UB_31      -0.0736984000
_diffrn_orient_matrix_UB_32      -0.0300414000
_diffrn_orient_matrix_UB_33      0.0231475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_min         3.681
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/EtOH'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0412P)^2^+0.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3982
_reflns_number_total             4701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04360d3.cif
_cod_data_source_block           1864206_POB
_cod_depositor_comments
'Adding full bibliography for 7048330--7048333.cif.'
_cod_database_code               7048332
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N'
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.824
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012)
;
_shelx_res_checksum              51639
_olex2_submission_special_instructions 'No special instructions were received'