From Triazines to Heptazines: Novel Nonmetal Tricyanomelaminates as Precursors for Graphitic Carbon Nitride Materials
Lotsch, Bettina V.; Schnick, Wolfgang; Chemistry of Materials 18 (2006) 1891–; doi:10.1021/cm052342f

data_4001502
_publ_section_title
;
 From Triazines to Heptazines:&#x00A0; Novel Nonmetal Tricyanomelaminates
 as Precursors for Graphitic Carbon Nitride Materials
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1891
_journal_paper_doi               10.1021/cm052342f
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'C6 H N9, 2(C3 H7 N6), 2(H2 O), 0.399(H2 O)'
_chemical_formula_sum            'C12 H19.8 N21 O2.4'
_chemical_formula_weight         496.69
_chemical_name_common            'Melaminium tricyanomelaminate hydrate'
_chemical_name_systematic
;                           Dimelaminium hydrogen tricyanomelaminate
                            hydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.22(3)
_cell_angle_beta                 112.74(3)
_cell_angle_gamma                104.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.295(2)
_cell_length_b                   11.203(2)
_cell_length_c                   11.207(2)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.134
_cell_volume                     1064.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       phi/omega-scan
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12076
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0496P)^2^+0.9337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                2671
_reflns_number_total             4111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052342fsi20051025_084317.cif
_cod_data_source_block           p:\rechnung\test\MelaTCM
_cod_original_cell_volume        1064.8(4)
_cod_original_formula_sum        'C12 H19.80 N21 O2.40'
_cod_database_code               4001502