How explosive TNP interacts with small tritopic receptor: a combined crystallographic and thermodynamic approach
Ghosh, Pritam; Paul, Suparnal; Banerjee, Priyabrata; CrystEngComm  (2017) –; doi:10.1039/C7CE01494E

data_7229329
_publ_section_title
;
 How explosive TNP interacts with small tritopic receptor: a combined
 crystallographic and thermodynamic approach
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01494E
_journal_year                    2017
_chemical_formula_sum            'C32 H21 N7 O7'
_chemical_formula_weight         615.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                82.192(6)
_cell_angle_beta                 85.543(6)
_cell_angle_gamma                81.563(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0879(6)
_cell_length_b                   8.6017(7)
_cell_length_c                   23.632(2)
_cell_measurement_reflns_used    2331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5958
_cell_measurement_theta_min      2.6144
_cell_volume                     1409.5(2)
_computing_cell_refinement       'SAINT V8.35A (Buke AXS Inc., 2015)'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'SAINT V8.35A (Buke AXS Inc., 2015)'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23305
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.641
_diffrn_reflns_theta_min         0.871
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0089(12)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3031
_reflns_number_total             7093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01494e2.cif
_cod_data_source_block           PrPr---TNP
_cod_database_code               7229329
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5312