(<i>E</i>,<i>E</i>,<i>E</i>)-1,6-Bis(2,4-dichlorophenyl)hexa-1,3,5-triene
Yoriko Sonoda; Yuji Kawanishi; Midori Goto; Acta Crystallographica Section C 59 (2003) o311–o313; doi:10.1107/S0108270103008370

data_2013347
_publ_section_title
;
 (<i>E</i>,<i>E</i>,<i>E</i>)-1,6-Bis(2,4-dichlorophenyl)hexa-1,3,5-triene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o311
_journal_page_last               o313
_journal_paper_doi               10.1107/S0108270103008370
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C18 H12 Cl4'
_chemical_formula_moiety         'C18 H12 Cl4'
_chemical_formula_sum            'C18 H12 Cl4'
_chemical_formula_weight         370.10
_chemical_melting_point          508
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.163(4)
_cell_length_b                   13.639(3)
_cell_length_c                   3.9500(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    278.2
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      16.0
_cell_volume                     816.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0005
_diffrn_measured_fraction_theta_max 1.0005
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2083
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376.0
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.502
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1866
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1584
_reflns_number_total             1866
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob1110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '508 K' was changed to '508' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '508 K' was changed to '508' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        816.2(4)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2013347
_cod_database_fobs_code          2013347