(<i>E</i>)-2,2,5,5-Tetramethyl-3,4-bis[4-(tribromomethyl)phenyl]hex-3-ene
Gano, J. E.; Kirschbaum, K.; Sekher, P.; Acta Crystallographica Section C 52 (1996) 2334–2337; doi:10.1107/S0108270196001576

data_2005374
_publ_section_title
;
 (<i>E</i>)-2,2,5,5-Tetramethyl-3,4-bis[4-(tribromomethyl)phenyl]hex-3-ene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2334
_journal_page_last               2337
_journal_paper_doi               10.1107/S0108270196001576
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C24 H26 Br6'
_chemical_formula_weight         793.93
_chemical_name_systematic
' E-2,2,5,5-Tetramethyl-3,4-di[4-(tribromomethyl)phenyl]hex-3-ene'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer (1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.10(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.283(1)
_cell_length_b                   22.113(2)
_cell_length_c                   9.691(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      6
_cell_volume                     1346.2(4)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'CAChe (CAChe Scientific, 1993)'
_computing_publication_material  'CIF VAX MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Direct methods (MULTAN; Main et al., 1980)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2962
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.874
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.4200
_exptl_absorpt_correction_type
'empirical  via \y  scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.87
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       0.57E-06
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.732
_refine_ls_hydrogen_treatment    'H atoms riding, U = 1.3 x U(bonding atom)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.181
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1187
_reflns_number_total             2717
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ka1154.cif
_cod_data_source_block           hexabromostilbene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0016 Fo^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^) + 0.0016 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1346.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005374