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_7055990
_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_formula_sum            'C221 H140 Br8 N4 O8'
_chemical_formula_weight         3618.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                70.666(7)
_cell_angle_beta                 88.978(8)
_cell_angle_gamma                67.069(6)
_cell_formula_units_Z            1
_cell_length_a                   13.0874(6)
_cell_length_b                   15.5471(12)
_cell_length_c                   22.686(2)
_cell_measurement_reflns_used    7965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.4955
_cell_measurement_theta_min      2.6021
_cell_volume                     3978.5(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1589
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_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            33893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.1672
_exptl_crystal_size_mid          0.0858
_exptl_crystal_size_min          0.0226
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         15642
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                7584
_reflns_number_total             15642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02956f2.cif
_cod_data_source_block           abs1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055989--7055990.cif.
;
_cod_original_cell_volume        3978.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055990