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_7106826
_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         'C42 H34 O8, 2(C H Cl3)'
_chemical_formula_sum            'C44 H36 Cl6 O8'
_chemical_formula_weight         905.47
_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
_cell_angle_alpha                96.907(7)
_cell_angle_beta                 106.550(7)
_cell_angle_gamma                114.877(4)
_cell_formula_units_Z            1
_cell_length_a                   9.0622(6)
_cell_length_b                   10.4386(6)
_cell_length_c                   13.4203(13)
_cell_measurement_temperature    150(2)
_cell_volume                     1061.10(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.2502
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19456
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             459
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.686
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.686
_refine_ls_R_factor_all          0.2434
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                1515
_reflns_number_total             6239
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc13925h.txt
_cod_data_source_block           complex-2
_cod_original_cell_volume        1061.10(14)
_cod_database_code               7106826