Bis[3-(2<i>H</i>-benzotriazol-2-yl)-2-(prop-2-ynyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methane
Qadri, Tahir; Anis, Itrat; Shah, M. R.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o738–; doi:10.1107/S1600536811006374

data_2229567
_publ_section_title
;
 Bis[3-(2<i>H</i>-benzotriazol-2-yl)-2-(prop-2-ynyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methane
;
_journal_coeditor_code           ZS2092
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o738
_journal_paper_doi               10.1107/S1600536811006374
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C47 H54 N6 O2'
_chemical_formula_sum            'C47 H54 N6 O2'
_chemical_formula_weight         734.96
_chemical_name_common
;
Bis[3-(2<i>H</i>-benzotriazol-2-yl)-2-(prop-2-ynyloxy)-5-(2,4,4-
trimethylpentan-2-yl)phenyl]methane
;
_chemical_name_systematic
;
2-(3-{[3-(1,2,3-benzotriazol-2-yl)-2-(prop-2-yn-1-yloxy)-5-(2,4,4-
trimethylpentan-2-yl)phenyl]methyl}-2-(prop-2-yn-1-yloxy)-5-(2,4,4-
trimethylpentan-2-yl)phenyl)-1,2,3-benzotriazole
;
_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                104.808(3)
_cell_angle_beta                 103.706(3)
_cell_angle_gamma                100.642(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4805(4)
_cell_length_b                   13.8247(4)
_cell_length_c                   14.6180(6)
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3113
_cell_measurement_theta_min      2.4985
_cell_volume                     2103.58(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17578
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Beige
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0421P)^2^+1.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                6994
_reflns_number_total             9290
_reflns_threshold_expression     'I>2\s(I) '
_cod_data_source_file            zs2092.cif
_cod_data_source_block           I
_cod_database_code               2229567
_cod_database_fobs_code          2229567