Melem (2,5,8-Triamino-tri-s-triazine), an Important Intermediate during Condensation of Melamine Rings to Graphitic Carbon Nitride: Synthesis, Structure Determination by X-ray Powder Diffractometry, Solid-State NMR, and Theoretical Studies
Barbara Jürgens; Elisabeth Irran; Jürgen Senker; Peter Kroll; Helen Müller; Wolfgang Schnick; Journal of the American Chemical Society 125 (2003) 10288–10300; doi:10.1021/ja0357689

data_4114092
_publ_contact_author
;
 Wolfgang Schnick
 Department Chemie
 Ludwig-Maximilians-Universitaet Muenchen
 Butenandtstr. 5-13 (D)
 D-81377 Munich, Germany
;
_publ_contact_author_email       wolfgang.schnick@uni-muenchen.de
_publ_contact_author_fax         +49/89/2180-77440
_publ_contact_author_phone       +49/89/2180-77439
_publ_section_title
;
 Melem (2,5,8-Triamino-tri-s-triazine), an Important Intermediate during
 Condensation of Melamine Rings to Graphitic Carbon Nitride: Synthesis,
 Structure Determination by X-ray Powder Diffractometry, Solid-State NMR,
 and Theoretical Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10288
_journal_page_last               10300
_journal_paper_doi               10.1021/ja0357689
_journal_volume                  125
_journal_year                    2003
_chemical_formula_structural     'C6 N10 H6'
_chemical_formula_sum            'C6 H6 N10'
_chemical_formula_weight         218.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.9122(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.39916(13)
_cell_length_b                   8.65284(27)
_cell_length_c                   13.3816(4)
_cell_volume                     843.95(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio .97
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    1.077
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             448
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        .01
_pd_meas_2theta_range_max        79.99
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        7500
_pd_phase_name                   C6N10H6
_pd_proc_2theta_range_inc        .01
_pd_proc_2theta_range_max        79.99
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2003-03-28T10:25:13
_pd_proc_ls_prof_R_factor        .0423
_pd_proc_ls_prof_wR_expected     .0594
_pd_proc_ls_prof_wR_factor       .0556
_pd_proc_number_of_points        7500
_refine_ls_goodness_of_fit_all   .94
_refine_ls_number_parameters     79
_refine_ls_number_restraints     12
_refine_ls_shift/esd_max         .36
_refine_ls_shift/esd_mean        .03
_reflns_d_resolution_high        1.199
_reflns_d_resolution_low         7.289
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_observed          515
_cod_data_source_file            ja0357689si20030429_062527.cif
_cod_data_source_block           Melem_phase_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4114092