Selective Detection of 2,4,6-Trinitrophenol (TNP) by a π-Stacked Organic Crystalline Solid in Water
Mukherjee, Soumya; Desai, Aamod V.; Inamdar, Arif I.; Manna, Biplab; Ghosh, Sujit K.; Crystal Growth & Design 15 (2015) 3493–; doi:10.1021/acs.cgd.5b00578

data_4513192
_publ_section_title
;
 Selective Detection of 2,4,6-Trinitrophenol (TNP) by a \p-Stacked Organic
 Crystalline Solid in Water
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3493
_journal_paper_doi               10.1021/acs.cgd.5b00578
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C34 H24 Cl N6'
_chemical_formula_sum            'C34 H24 Cl N6'
_chemical_formula_weight         552.04
_chemical_name_common            Compound1
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.490(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.582(2)
_cell_length_b                   18.022(3)
_cell_length_c                   22.278(3)
_cell_measurement_temperature    200(2)
_cell_volume                     6445.8(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.1331
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.759
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2188
_refine_ls_R_factor_gt           0.1144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3147
_refine_ls_wR_factor_ref         0.3621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3203
_reflns_number_total             8300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00578_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments          'Adding full bibliography for 4513192.cif.'
_cod_original_cell_volume        6445.8(15)
_cod_database_code               4513192
_shelxl_version_number           2013-3
_shelx_res_checksum              88556
_shelx_hkl_checksum              35894