#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004834
loop_
_publ_author_name
'Freeman, F.'
'Lu, H.'
'Ziller, J. W.'
_publ_section_title
(1Z,3Z)-1,4-Diphenyl-1,4-bis(3-chlorophenylmethylthio)buta-1,3-diene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1207
_journal_page_last               1209
_journal_paper_doi               10.1107/S0108270195012108
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C30 H24 Cl2 S2'
_chemical_formula_sum            'C30 H24 Cl2 S2'
_chemical_formula_weight         519.5
_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           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 107.217(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0354(8)
_cell_length_b                   6.3471(5)
_cell_length_c                   15.8833(14)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    168
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     1255.25(17)
_computing_cell_refinement       'Churchill, Lashewyez & Rottella (1977)'
_computing_data_reduction
;UCLA Crystallographic Computing Package (Strouse, 1981), SHELXTL-Plus88
(Sheldrick, 1988)
;
_computing_molecular_graphics    SHELXTL-Plus88
_computing_publication_material  SHELXTL-Plus88
_computing_structure_refinement  SHELXTL-Plus88
_computing_structure_solution    SHELXTL-Plus88
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2564
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1987
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(|Fₒ|)+0.001(|Fₒ|)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1987
_reflns_number_total             2125
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            bk1148.cif
_cod_data_source_block           bk1148a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(|F~o~|)+0.001(|F~o~|)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(|F~o~|)+0.001(|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004834
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .13054(18) .1473(4) 1.02846(15) .0185(7)
C(2) .03029(19) .0853(4) 1.02566(15) .0191(7)
C(3) .18342(19) .3280(4) 1.08330(15) .0190(8)
C(4) .2952(2) .3340(4) 1.12240(17) .0243(8)
C(5) .3429(2) .5038(4) 1.17412(18) .0292(9)
C(6) .2825(2) .6687(4) 1.18908(17) .0284(9)
C(7) .1713(2) .6638(4) 1.15198(17) .0258(9)
C(8) .1236(2) .4971(4) 1.09933(16) .0208(8)
C(9) .2640(2) .1920(4) .91809(17) .0237(8)
C(10) .1853(2) .2944(4) .84015(16) .0217(8)
C(11) .1588(2) .2008(4) .75697(18) .0251(9)
C(12) .0891(2) .3027(4) .68604(17) .0259(8)
C(13) .0433(2) .4945(5) .6949(2) .0295(9)
C(14) .0698(2) .5871(5) .77767(19) .0311(10)
C(15) .1398(2) .4886(4) .84938(18) .0258(9)
S(1) .20599(5) -.00494(9) .97433(4) .0226(2)
Cl(1) .06061(6) .18837(13) .58142(4) .0390(3)
H(2) -.0018(23) .1563(44) 1.0656(20) .029(8)
H(4) .3394(22) .2134(46) 1.1147(18) .024(7)
H(5) .4159(25) .5073(43) 1.1970(21) .031(8)
H(6) .3113(23) .7753(52) 1.2225(21) .034(8)
H(7) .1296(22) .7771(46) 1.1592(18) .022(7)
H(8) .0450(24) .4915(42) 1.0733(20) .030(8)
H(9A) .3006(24) .2989(49) .9582(20) .031(8)
H(9B) .3174(22) .1189(43) .8992(18) .025(7)
H(11) .1929(23) .0651(55) .7502(20) .037(8)
H(13) -.0017(24) .5590(50) .6505(21) .029(8)
H(14) .0424(25) .7202(55) .7855(21) .044(9)
H(15) .1603(27) .5625(55) .9031(24) .046(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(3) . 121.4(2) yes
C(3) C(1) S(1) . 118.6(2) yes
C(1) C(3) C(4) . 121.5(5) yes
C(4) C(3) C(8) . 117.5(2) yes
C(4) C(5) C(6) . 121.0(2) yes
C(6) C(7) C(8) . 120.0(3) yes
C(10) C(9) S(1) . 114.8(2) yes
C(9) C(10) C(15) . 120.3(2) yes
C(10) C(11) C(12) . 119.4(2) yes
C(11) C(12) Cl(1) . 118.9(2) yes
C(12) C(13) C(14) . 118.4(2) yes
C(10) C(15) C(14) . 120.8(3) yes
C(2) C(1) S(1) . 119.6(2) yes
C(1) C(2) C(2) 3_557 126.8(3) yes
C(1) C(3) C(8) . 121.0(2) yes
C(3) C(4) C(5) . 120.5(2) yes
C(5) C(6) C(7) . 119.2(2) yes
C(3) C(8) C(7) . 121.7(2) yes
C(9) C(10) C(11) . 120.9(2) yes
C(11) C(10) C(15) . 118.8(2) yes
C(11) C(12) C(13) . 122.0(3) yes
C(13) C(12) Cl(1) . 119.1(2) yes
C(13) C(14) C(15) . 120.6(3) yes
C(1) S(1) C(9) . 103.50(10) yes
C(1) C(2) H(2) . 116.3(16) no
C(3) C(4) H(4) . 119.4(15) no
C(4) C(5) H(5) . 119.1(19) no
C(5) C(6) H(6) . 122.(2) no
C(6) C(7) H(7) . 120.3(16) no
C(3) C(8) H(8) . 117.6(17) no
C(10) C(9) H(9A) . 109.1(18) no
C(10) C(9) H(9B) . 109.6(15) no
H(9A) C(9) H(9B) . 107.(3) no
C(12) C(11) H(11) . 121.8(17) no
C(14) C(13) H(13) . 119.(2) no
C(15) C(14) H(14) . 118.8(19) no
C(14) C(15) H(15) . 118.(2) no
H(2) C(2) C(2) 3_557 116.7(17) no
C(5) C(4) H(4) . 120.0(15) no
C(6) C(5) H(5) . 119.8(18) no
C(7) C(6) H(6) . 119.(2) no
C(8) C(7) H(7) . 119.6(16) no
C(7) C(8) H(8) . 120.6(17) no
S(1) C(9) H(9A) . 111.(2) no
S(1) C(9) H(9B) . 105.5(17) no
C(10) C(11) H(11) . 118.7(16) no
C(12) C(13) H(13) . 123.(2) no
C(13) C(14) H(14) . 120.5(19) no
C(10) C(15) H(15) . 121.(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) . 1.353(4) yes
C(1) S(1) . 1.772(3) yes
C(3) C(4) . 1.405(3) yes
C(4) C(5) . 1.386(4) yes
C(6) C(7) . 1.394(4) yes
C(9) C(10) . 1.502(3) yes
C(10) C(11) . 1.396(4) yes
C(11) C(12) . 1.381(3) yes
C(12) Cl(1) . 1.750(3) yes
C(14) C(15) . 1.380(4) yes
C(1) C(3) . 1.481(3) yes
C(2) C(2) 3_557 1.442(5) yes
C(3) C(8) . 1.394(4) yes
C(5) C(6) . 1.372(4) yes
C(7) C(8) . 1.377(3) yes
C(9) S(1) . 1.825(3) yes
C(10) C(15) . 1.395(4) yes
C(12) C(13) . 1.381(4) yes
C(13) C(14) . 1.387(4) yes
C(2) H(2) . .97(3) no
C(5) H(5) . .91(3) no
C(7) H(7) . .93(3) no
C(9) H(9A) . .96(3) no
C(11) H(11) . .99(4) no
C(14) H(14) . .94(4) no
C(4) H(4) . .99(3) no
C(6) H(6) . .87(3) no
C(8) H(8) . .99(3) no
C(9) H(9B) . .96(3) no
C(13) H(13) . .87(3) no
C(15) H(15) . .94(4) no
