2,6,10-Trichlorotris[1,2,4]triazolo[1,5-<i>a</i>:1',5'-<i>c</i>:1'',5''-<i>e</i>][1,3,5]triazine
Limbach, Daniel; Detert, Heiner; Schollmeyer, Dieter; IUCrData 3 (2018) x180212–; doi:10.1107/S2414314618002122

data_1548889
_publ_section_title
;
 2,6,10-Trichlorotris[1,2,4]triazolo[1,5-<i>a</i>:1',5'-<i>c</i>:1'',5''-<i>e</i>][1,3,5]triazine
;
_journal_coeditor_code           WM4072
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180212
_journal_paper_doi               10.1107/S2414314618002122
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C6 Cl3 N9'
_chemical_formula_moiety         'C6 Cl3 N9'
_chemical_formula_sum            'C6 Cl3 N9'
_chemical_formula_weight         304.50
_chemical_melting_point          587
_chemical_name_common
;
4,9,14-Trichloro-1,3,5,6,8,10,11,13,15-nonaazatetracyclo\
[10.3.0.0^2,6^.0^7,11^]pentadeca-2,4,7,9,12,14-hexaene
;
_chemical_name_systematic
2,6,10-Trichlorotris[1,2,4]triazolo[1,5-<i>a</i>:1',5'-<i>c</i>:1'',5''-<i>e</i>][1,3,5]triazine
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.732(2)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   22.2914(8)
_cell_length_b                   14.1339(3)
_cell_length_c                   23.1869(8)
_cell_measurement_reflns_used    23263
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.28
_cell_volume                     6580.9(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2006)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2006)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18928
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.8774
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>X-RED</i> and <i>X-Shape</i>; Stoe, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+6.6621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                6939
_reflns_number_total             8167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4072sup1.cif
_cod_data_source_block           I
_cod_database_code               1548889
_cod_database_fobs_code          1548889
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.865
_shelx_hkl_checksum              16151
_shelx_res_checksum              61004