Hexamethylenetetramine–4-nitrocatechol–water (1/2/1)
Chantrapromma, Suchada; Usman, Anwar; Fun, Hoong-Kun; Bo-Long Poh; Chatchanok Karalai; Acta Crystallographica Section C 58 (2002) o675–o677; doi:10.1107/S0108270102017559

data_2013041
_publ_section_title
;
 Hexamethylenetetramine--4-nitrocatechol--water (1/2/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o675
_journal_page_last               o677
_journal_paper_doi               10.1107/S0108270102017559
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H12 N4, 2C6 H5 N O4, H2 O'
_chemical_formula_moiety         'C6 H12 N4, 2C6 H5 N O4, H2 O'
_chemical_formula_sum            'C18 H24 N6 O9'
_chemical_formula_weight         468.43
_chemical_melting_point          418
_chemical_name_systematic
;
Hexamethylenetetraamine--4-nitrocatechol--water (1/2/1)
;
_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                99.4890(10)
_cell_angle_beta                 107.5040(10)
_cell_angle_gamma                91.4410(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3520(5)
_cell_length_b                   9.7671(5)
_cell_length_c                   11.8264(6)
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.54
_cell_volume                     1012.92(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART 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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6443
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9564
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.3743P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                4136
_reflns_number_total             4761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1149.cif
_cod_data_source_block           I
_cod_original_cell_volume        1012.90(10)
_cod_database_code               2013041
_cod_database_fobs_code          2013041