Triethylammonium 3,5-dinitrobenzoate 1,4-dihydroxybenzene hemisolvate
Jian-Wen Tian; Yan-Yan Liu; Acta Crystallographica Section E 63 (2007) o858–o859; doi:10.1107/S1600536807002218

data_2212232
_publ_section_title
;
 Triethylammonium 3,5-dinitrobenzoate 1,4-dihydroxybenzene hemisolvate
;
_journal_coeditor_code           HK2186
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o858
_journal_page_last               o859
_journal_paper_doi               10.1107/S1600536807002218
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C6 H16 N +, 2C7 H3 N2 O6 -, C6 H6 O2'
_chemical_formula_moiety         '2(C6 H16 N +), 2(C7 H3 N2 O6 -), C6 H6 O2'
_chemical_formula_sum            'C32 H44 N6 O14'
_chemical_formula_weight         736.74
_chemical_name_systematic
;
Triethylammonium 3,5-dinitrobenzoate 1,4-dihydroxybenzene hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.863(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8033(13)
_cell_length_b                   13.7485(16)
_cell_length_c                   13.3250(16)
_cell_measurement_reflns_used    2292
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.48
_cell_volume                     1872.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16350
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0638
_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^)+(0.1033P)^2^+0.4311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                2170
_reflns_number_total             4291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2186.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C6 H16 N +, C7 H3 N2 O6 -, 0.5(C6 H6 O2)'
_cod_original_formula_iupac      'C6 H16 N +, C7 H3 N2 O6 -, 0.5C6 H6 O2'
_cod_original_formula_sum        'C16 H22 N3 O7'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     368.37
_cod_database_code               2212232
_cod_database_fobs_code          2212232