Supramolecular polymer for explosives sensing: role of H-bonding in enhancement of sensitivity in the solid state
Bappaditya Gole; Sankarasekaran Shanmugaraju; Arun Kumar Bar; Partha Sarathi Mukherjee; Chem.Commun. 47 (2011) 10046–; doi:10.1039/c1cc13925h

data_7106825
_publ_section_title
;
 Supramolecular polymer for explosives sensing: role of H-bonding in
 enhancement of sensitivity in the solid state
;
_journal_name_full               Chem.Commun.
_journal_page_first              10046
_journal_paper_doi               10.1039/c1cc13925h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C17 H9 O4, C4 H9 N O'
_chemical_formula_sum            'C21 H18 N O5'
_chemical_formula_weight         364.36
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.758(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6344(12)
_cell_length_b                   14.612(3)
_cell_length_c                   19.350(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1871.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1261
_diffrn_reflns_av_sigmaI/netI    0.1574
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16040
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.2765
_refine_ls_R_factor_gt           0.1349
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+0.4352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.3020
_reflns_number_gt                1740
_reflns_number_total             4430
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc13925h.txt
_cod_data_source_block           complex-1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106825