Layered Dinitrostilbene-Based Molecular Solids with Tunable Micro/Nanostructures and the Reversible Fluorescent Response to Explosives
Yan, Dongpeng; Lin, Yanjun; Meng, Qingyun; Zhao, Minjun; Wei, Min; Crystal Growth & Design 13 (2013) 4495–; doi:10.1021/cg400979d

data_4508287
_publ_section_title
;
 Layered Dinitrostilbene-Based Molecular Solids with Tunable
 Micro/Nanostructures and the Reversible Fluorescent Response to
 Explosives
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4495
_journal_paper_doi               10.1021/cg400979d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C16 H24 N8 O12 S2'
_chemical_formula_weight         584.55
_space_group_IT_number           14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.622(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7916(10)
_cell_length_b                   10.8568(15)
_cell_length_c                   16.137(3)
_cell_measurement_temperature    103(2)
_cell_volume                     1181.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4739
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.7917
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.2957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                1906
_reflns_number_total             2326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400979d_si_002.cif
_cod_data_source_block           exp_728
_cod_original_cell_volume        1182.0(3)
_cod_database_code               4508287