An independent refinement of H-atom coordinates from laboratory X-ray powder data in tetraformaltrisazine
Dmitry V. Albov; Adnan Jassem; Anatoly I. Kuznetsov; Acta Crystallographica Section E 62 (2006) o1449–o1451; doi:10.1107/S1600536806008737

data_2208765
_publ_section_title
;
 An independent refinement of H-atom coordinates from laboratory X-ray
 powder data in tetraformaltrisazine
;
_journal_coeditor_code           XU2006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1449
_journal_page_last               o1451
_journal_paper_doi               10.1107/S1600536806008737
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H12 N6'
_chemical_formula_moiety         'C4 H12 N6'
_chemical_formula_sum            'C4 H12 N6'
_chemical_formula_weight         144.20
_chemical_melting_point          .488E-305
_chemical_name_common
;
Tetraformaltrisazine
;
_chemical_name_systematic
;
1,2,3,4,5,6,7,8-Octahydro-1,2,4,5-tetrazino[1,2-a][1,2,4,5]tetrazine
;
_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'
_audit_creation_method           MRIA
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.042(14)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   6.3243(4)
_cell_length_b                   4.8633(3)
_cell_length_c                   11.3322(9)
_cell_volume                     348.32(4)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection
;
HUBER G670 (HUBER Diffraktionstechnik GmbH, v. 4.3)
;
_computing_molecular_graphics    'PLUTON96 (Spek, 1996)'
_computing_publication_material  MRIA
_computing_structure_refinement  MRIA
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Huber Guinier camera G670'
_diffrn_radiation_monochromator  'focusing Ge'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             156.0
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.87
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_total             131
_cod_data_source_file            xu2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208765