(<i>E</i>)-2,2,5,5-Tetramethyl-3,4-diphenylhex-3-ene, C~22~H~28~
Gano, James E.; Kluwe, Constanze; Kirschbaum, Kristin; Pinkerton, A. Alan; Sekher, Padmanabhan; Skrzypczak-Jankun, Ewa; Subramaniam, Girija; Lenoir, Dieter; Acta Crystallographica Section C 53 (1997) 1723–1725; doi:10.1107/S0108270197007117

data_2006633
_publ_section_title
;
 (<i>E</i>)-2,2,5,5-Tetramethyl-3,4-diphenylhex-3-ene, C~22~H~28~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1723
_journal_page_last               1725
_journal_paper_doi               10.1107/S0108270197007117
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C22 H28'
_chemical_formula_weight         292.47
_chemical_name_systematic        E-2,2,5,5-Tetramethyl-3,4-diphenylhex-3-ene
_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_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                96.530(10)
_cell_angle_beta                 91.39(2)
_cell_angle_gamma                112.06(2)
_cell_formula_units_Z            2
_cell_length_a                   6.291(2)
_cell_length_b                   8.259(2)
_cell_length_c                   18.054(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    140
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     861.4(4)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius,_1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIR (Burla et al., 1989) (direct methods)'
_diffrn_ambient_temperature      140
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3702
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.07
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.5
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0009Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .066
_reflns_number_observed          2658
_reflns_number_total             3374
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1316.cif
_cod_data_source_block           parentstilben
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0009Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0009Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        861.4(7)
_cod_database_code               2006633