Hexamethylenetetraminium 2,4-dinitrobenzoate monohydrate
Mohd Mustaqim Rosli; Hoong-Kun Fun; Beck Sim Lee; Pumsak Ruanwas; Suchada Chantrapromma; Acta Crystallographica Section E 62 (2006) o3296–o3298; doi:10.1107/S1600536806023968

data_2209896
_publ_section_title
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 Hexamethylenetetraminium 2,4-dinitrobenzoate monohydrate
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_journal_coeditor_code           IS2043
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3296
_journal_page_last               o3298
_journal_paper_doi               10.1107/S1600536806023968
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H13 N4 +, C7 H3 N2 O6 -, H2 O'
_chemical_formula_moiety         'C6 H13 N4 +, C7 H3 N2 O6 -, H2 O'
_chemical_formula_sum            'C13 H18 N6 O7'
_chemical_formula_weight         370.33
_chemical_melting_point          448.0(10)
_chemical_name_common
;
 Hexamethylenetetraminium 2,4-dinitrobenzoate monohydrate
;
_chemical_name_systematic
;
Hexamethylenetetraminium 2,4-dinitrobenzoate monohydrate
;
_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                77.9860(10)
_cell_angle_beta                 80.4640(10)
_cell_angle_gamma                85.5850(10)
_cell_formula_units_Z            2
_cell_length_a                   6.41180(10)
_cell_length_b                   9.1042(2)
_cell_length_c                   14.1521(2)
_cell_measurement_reflns_used    7304
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      1.49
_cell_volume                     796.09(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       \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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23506
_diffrn_reflns_theta_full        37.17
_diffrn_reflns_theta_max         37.17
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0818P)^2^+0.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                5034
_reflns_number_total             7817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2043.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '447-449' was changed to '448.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '447-449' was changed to '448.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209896
_cod_database_fobs_code          2209896