Extended cavity pyrene-based iptycenes for the turn-off fluorescence detection of RDX and common nitroaromatic explosives
Khasanov, Albert F.; Kopchuk, Dmitry S.; Kovalev, Igor S.; Taniya, Olga S.; Giri, Kousik; Slepukhin, Pavel A.; Santra, Sougata; Rahman, Matiur; Majee, Adinath; Charushin, Valery N.; Chupakhin, Oleg N.; New J. Chem. 41 (2017) 2309–; doi:10.1039/C6NJ02956F

data_7055989
_publ_section_title
;
 Extended cavity pyrene-based iptycenes for the turn-off fluorescence
 detection of RDX and common nitroaromatic explosives
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              2309
_journal_paper_doi               10.1039/C6NJ02956F
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C44 H24 Br2, C9 H12'
_chemical_formula_sum            'C53 H36 Br2'
_chemical_formula_weight         832.64
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-11
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-06-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.634(8)
_cell_angle_beta                 89.729(7)
_cell_angle_gamma                64.661(8)
_cell_formula_units_Z            1
_cell_length_a                   8.3886(7)
_cell_length_b                   9.0069(8)
_cell_length_c                   14.5283(13)
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.6900
_cell_measurement_theta_min      2.5810
_cell_volume                     959.66(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.6929
_diffrn_measured_fraction_theta_max 0.9629
_diffrn_measurement_details
;
  1 omega  -25.00   15.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6360  -99.0000   60.0000 40

  2 omega  -17.00   11.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6360  -99.0000 -150.0000 28

  3 omega  -18.00    8.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6360  -99.0000    0.0000 26

  4 omega    2.00   90.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360   57.0000  -30.0000 88

  5 omega   38.00   84.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360  178.0000   90.0000 46

  6 omega   -2.00   88.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360   38.0000 -120.0000 90

  7 omega  -47.00   21.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360  -38.0000   60.0000 68
;
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0470382000
_diffrn_orient_matrix_UB_12      0.0519569000
_diffrn_orient_matrix_UB_13      -0.0448765000
_diffrn_orient_matrix_UB_21      0.0385900000
_diffrn_orient_matrix_UB_22      -0.0707347000
_diffrn_orient_matrix_UB_23      -0.0199860000
_diffrn_orient_matrix_UB_31      -0.0717812000
_diffrn_orient_matrix_UB_32      -0.0202663000
_diffrn_orient_matrix_UB_33      0.0115756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7107
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_recrystallization_method
'crystallisation from 2,4,6-trimethylbenzene'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                3714
_reflns_number_total             5001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02956f2.cif
_cod_data_source_block           exp_945
_cod_depositor_comments
'Adding full bibliography for 7055989--7055990.cif.'
_cod_original_cell_volume        959.66(14)
_cod_database_code               7055989
_reflns_odcompleteness_completeness 79.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_submission_special_instructions 'No special instructions were received'