Pyrene-modified quartz crystal microbalance for the detection of polynitroaromatic compounds.
Vaiyapuri, Rajendran; Greenland, Barnaby W.; Elliott, Joanne M.; Hayes, Wayne; Bennett, Roger A.; Cardin, Christine J.; Colquhoun, Howard M.; Etman, Haitham; Murray, Claire A.; Analytical chemistry 83 (2011) 6208–6214; doi:10.1021/ac200755c

data_1501650
_publ_section_title
;
 Pyrene-modified quartz crystal microbalance for the detection of
 polynitroaromatic compounds.
;
_journal_issue                   16
_journal_name_full               'Analytical chemistry'
_journal_page_first              6208
_journal_page_last               6214
_journal_paper_doi               10.1021/ac200755c
_journal_volume                  83
_journal_year                    2011
_chemical_formula_moiety         'C16 H10, C7 H3 N3 O4 '
_chemical_formula_sum            'C23 H13 N3 O4'
_chemical_formula_weight         395.37
_chemical_name_systematic        '3,5-dinitrobenzonitrile and pyrene'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-02-17
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 109.674(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8636(2)
_cell_length_b                   14.0746(2)
_cell_length_c                   12.4274(3)
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    150
_cell_measurement_theta_max      62.7
_cell_measurement_theta_min      4.69
_cell_volume                     1789.23(6)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7398
_diffrn_reflns_theta_full        62.749
_diffrn_reflns_theta_max         62.749
_diffrn_reflns_theta_min         4.687
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0322
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0005892
_refine_ls_shift/su_mean         0.0000534
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P] 
 ,where P=p(6)*max(Fo^2^,0) + (1-p(6))Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1217
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1217
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2574
_reflns_number_total             2863
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.26
_oxford_diffrn_Wilson_scale      0.10
_oxford_refine_ls_r_factor_ref   0.0392
_oxford_refine_ls_scale          3.51(7)
_oxford_reflns_number_all        2848
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ac200755c_si_001.cif
_cod_data_source_block           global
_cod_original_cell_volume        1789.23(7)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               1501650