A second polymorph of 2,4,6-tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1,3,5-triazine
Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o3201–; doi:10.1107/S1600536812043255

data_2236800
_publ_section_title
;
 A second polymorph of
 2,4,6-tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1,3,5-triazine
;
_journal_coeditor_code           ZS2237
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3201
_journal_paper_doi               10.1107/S1600536812043255
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H21 N9'
_chemical_formula_moiety         'C18 H21 N9'
_chemical_formula_sum            'C18 H21 N9'
_chemical_formula_weight         363.44
_chemical_name_systematic
;
2,4,6-Tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1,3,5-triazine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.18400(10)
_cell_length_b                   12.50790(10)
_cell_length_c                   19.95270(10)
_cell_measurement_reflns_used    23687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5126
_cell_measurement_theta_min      3.5307
_cell_volume                     1792.88(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33189
_diffrn_reflns_theta_full        76.71
_diffrn_reflns_theta_max         76.71
_diffrn_reflns_theta_min         4.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.8708
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.226
_refine_ls_abs_structure_details 'Flack (1983),  1813 Friedel pairs'
_refine_ls_abs_structure_Flack   0.51(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3740
_reflns_number_total             3744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2237.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.89(3)
_cod_database_code               2236800
_cod_database_fobs_code          2236800