Effective sensing of RDX via instant and selective detection of ketone vapors
Hu, Zhichao; Tan, Kui; Lustig, William P.; Wang, Hao; Zhao, Yonggang; Zheng, Chong; Banerjee, Debasis; Emge, Thomas J.; Chabal, Yves J.; Li, Jing; Chem. Sci. 5 (2014) 4873–; doi:10.1039/C4SC02157F

data_1517495
_publ_section_title
;
 Effective sensing of RDX via instant and selective detection of ketone
 vapors
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4873
_journal_paper_doi               10.1039/C4SC02157F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C40 H24 N2 O8 Zn2'
_chemical_formula_sum            'C40 H24 N2 O8 Zn2'
_chemical_formula_weight         791.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.022(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.559(7)
_cell_length_b                   22.171(4)
_cell_length_c                   19.706(4)
_cell_measurement_temperature    295(2)
_cell_volume                     12152(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47666
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick(2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1298P)^2^+93.3897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2565
_reflns_number_gt                7439
_reflns_number_total             10719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02157f2.cif
_cod_data_source_block           ZH3_43F_RT
_cod_depositor_comments
'Adding full bibliography for 1517494--1517495.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1517495