Supramolecular graphyne: a C(sp)-H???N hydrogen-bonded unique network structure of 2,4,6-triethynyl-1,3,5-triazine
Ohkita, Masakazu; Kawano, Miki; Suzuki, Takanori; Tsuji, Takashi; Chemical Communications  (2002) 3054–; doi:10.1039/b208813b

data_7114177
_publ_section_title
;
 Supramolecular graphyne: a C(sp)-H???N hydrogen-bonded unique network
 structure of 2,4,6-triethynyl-1,3,5-triazine
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              3054
_journal_paper_doi               10.1039/b208813b
_journal_year                    2002
_chemical_formula_moiety         'C9 H3 N3 '
_chemical_formula_sum            'C9 H3 N3'
_chemical_formula_weight         153.14
_chemical_melting_point          121
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.31(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.44(1)
_cell_length_b                   8.570(5)
_cell_length_c                   7.505(5)
_cell_measurement_reflns_used    1176
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     809.9(9)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9666
_diffrn_measured_fraction_theta_max 0.9666
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            352
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.010
_exptl_crystal_size_rad          0.25
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     57
_refine_ls_number_reflns         586
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.0072
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                586
_reflns_number_total             898
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b208813b.txt
_cod_data_source_block           '_020214'
_cod_original_formula_sum        'C9 H3 N3 '
_cod_database_code               7114177