2,4,6-Trinitrophenyl benzoate
Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Kennedy, Alan R.; Morrison, Catriona A.; De Almeida Santos, Regina H.; Acta Crystallographica Section E 68 (2012) o3493–; doi:10.1107/S1600536812048362

data_2236963
_publ_section_title
;
 2,4,6-Trinitrophenyl benzoate
;
_journal_coeditor_code           LH5562
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3493
_journal_paper_doi               10.1107/S1600536812048362
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H7 N3 O8'
_chemical_formula_moiety         'C13 H7 N3 O8'
_chemical_formula_sum            'C13 H7 N3 O8'
_chemical_formula_weight         333.22
_chemical_melting_point          435.0(10)
_chemical_name_common            '2,4,6-trinitrophenyl benzoate'
_chemical_name_systematic
;
2,4,6-Trinitrophenyl benzoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5818(3)
_cell_length_b                   8.3714(2)
_cell_length_c                   21.0625(10)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    123
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.86
_cell_volume                     1336.84(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       '\w scans'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5179
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.1599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                2563
_reflns_number_total             2758
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            lh5562.cif
_cod_data_source_block           I
_cod_database_code               2236963
_cod_database_fobs_code          2236963