1,3,5-Tris{[3-(1<i>H</i>-benzotriazol-1-ylmethyl)phenoxy]methyl}-2,4,6-trimethylbenzene
Xu, Chen; Si, Wan-Ling; Wang, Zhi-Qiang; Ma, Hong-Ji; Ji, Bao-Ming; Acta Crystallographica Section E 64 (2008) o1936–o1937; doi:10.1107/S1600536808028845

data_2219737
_publ_section_title
1,3,5-Tris{[3-(1<i>H</i>-benzotriazol-1-ylmethyl)phenoxy]methyl}-2,4,6-trimethylbenzene
_journal_coeditor_code           XU2438
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1936
_journal_page_last               o1937
_journal_paper_doi               10.1107/S1600536808028845
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C51 H45 N9 O3'
_chemical_formula_moiety         'C51 H45 N9 O3'
_chemical_formula_sum            'C51 H45 N9 O3'
_chemical_formula_weight         831.96
_chemical_name_systematic
;
1,3,5-Tris{[3-(1H-benzotriazol-1-ylmethyl)phenoxy]methyl}-
2,4,6-trimethylbenzene
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.913(4)
_cell_angle_beta                 80.629(4)
_cell_angle_gamma                84.766(4)
_cell_formula_units_Z            2
_cell_length_a                   11.945(3)
_cell_length_b                   13.524(3)
_cell_length_c                   13.550(3)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.45
_cell_volume                     2141.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16527
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0806P)^2^+0.0204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                3519
_reflns_number_total             7926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2438.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219737
_cod_database_fobs_code          2219737