Direct-space structure solution from laboratory powder diffraction data of an organic cocrystal: 1,2,3-trihydroxybenzene–HMTA (1/1)
Tremayne, Maryjane; Glidewell, Christopher; Chemical Communications  (2000) 2425–; doi:10.1039/b007189g

data_7115145
_publ_section_title
;
 Direct-space structure solution from laboratory powder diffraction data
 of an organic cocrystal: 1,2,3-trihydroxybenzene--HMTA (1/1)
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2425
_journal_paper_doi               10.1039/b007189g
_journal_year                    2000
_chemical_compound_source        'crystallization from methanol'
_chemical_formula_moiety         'C6 H6 O3 : C6 H12 N4 '
_chemical_formula_sum            'C12 H18 N4 O3'
_chemical_formula_weight         266.30
_chemical_name_systematic
'  1,2,3-Trihydroxybenzene : hexamethylenetetramine'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.402(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.7691(2)
_cell_length_b                   7.0107(2)
_cell_length_c                   16.7519(4)
_cell_measurement_temperature    273
_cell_volume                     1264.37(5)
_computing_data_collection       'Win XPOW (STOE & GmbH, 1998)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'OCTOPUS (Tremayne et al. 1997)'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'position sensitive detector'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           laboratory
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_instr_location
; 
School of Chemistry, University of St.Andrews, St.Andrews, Fife, Scotland.
KY16 9ST. UK.
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        74.99
_pd_meas_2theta_range_min        5.00
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        74.99
_pd_proc_2theta_range_min        8.00
_pd_proc_ls_pref_orient_corr     0.807
_pd_proc_ls_profile_function     pseudovoigt
_pd_proc_ls_prof_R_factor        0.0540
_pd_proc_ls_prof_wR_factor       0.0740
_pd_proc_wavelength              1.54056
_pd_spec_mounting                disc
_pd_spec_mount_mode              transmission
_pd_spec_shape                   plate
_pd_spec_size_axial              30
_pd_spec_size_equat              0.5
_refine_ls_goodness_of_fit_all   5.75
_refine_ls_hydrogen_treatment    restr
_refine_ls_number_parameters     117
_refine_ls_number_reflns         654
_refine_ls_number_restraints     102
_cod_data_source_file            b007189g.txt
_cod_data_source_block           TIBS
_cod_original_cell_volume        1264.38(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7115145