Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction
Gorelik, Tatiana E.; van de Streek, Jacco; Meier, Herbert; Andernach, Lars; Opatz, Till; Acta Crystallographica Section B 74 (2018) 287–294; doi:10.1107/S2052520618006686

data_2108254
_publ_section_title
;
 Crystal structure analysis of a star-shaped triazine compound: a
 combination of single-crystal three-dimensional electron diffraction and
 powder X-ray diffraction
;
_journal_coeditor_code           JE5003SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               294
_journal_paper_doi               10.1107/S2052520618006686
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C33 H36 N6'
_chemical_formula_sum            'C33 H36 N6'
_chemical_formula_weight         516.693
_chemical_name_systematic
;
2,4,6-tris((E)-2-(4-(dimethylamino)phenyl)ethenyl)-1,3,5-triazine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   54.631(3)
_cell_length_b                   8.0040(2)
_cell_length_c                   6.5754(3)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    298
_cell_measurement_theta_max      39.98000
_cell_measurement_theta_min      4.00000
_cell_volume                     2875.2(2)
_computing_cell_refinement       '<i>TOPAS-Academic</i> (Coelho, 2012)'
_computing_data_collection       '<i>WINX^POW^</i> (Stoe & Cie, 2004)'
_computing_data_reduction        '<i>DASH</i> 3.3 (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  '<i>TOPAS-Academic</i> (Coelho, 2012)'
_computing_structure_solution    '<i>DASH</i> 3.3 (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            187
_exptl_absorpt_coefficient_mu    0.560
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1104
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'dark violet'
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        39.98000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        1800
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        39.98000
_pd_proc_2theta_range_min        4.00000
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev function with 15 terms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        6.26912114
_pd_proc_ls_prof_wR_expected     5.10082164
_pd_proc_ls_prof_wR_factor       6.16792122
_pd_proc_wavelength              1.54056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.20920151
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     258
_refine_ls_number_restraints     213
_refine_ls_R_I_factor            0.965781887
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            je5003sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               2108254