#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007156.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_2007156
loop_
_publ_author_name
'Wilson, Claire'
'Howard, Judith A. K. '
_publ_section_title
;
 Two Dyotropomers Resulting from Irreversible Thermal (4σ+2π) 2H
 Group Transfer
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              544
_journal_page_last               547
_journal_paper_doi               10.1107/S0108270197016557
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C16 H8 Cl10'
_chemical_formula_weight         554.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.911(3)
_cell_length_b                   10.357(2)
_cell_length_c                   28.782(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     4042.6(15)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6S 4-circle diffractometer'
_diffrn_measurement_method       'Profile recorded from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4830
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type
'empirical via \y scans (TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         .459
_refine_diff_density_min         -.395
_refine_ls_extinction_coef       0.00099(4)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.304
_refine_ls_goodness_of_fit_obs   1.427
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.344
_refine_ls_restrained_S_obs      1.427
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_obs          .0459
_refine_ls_shift/esd_max         -0.063
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0050P)²+1.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0735
_refine_ls_wR_factor_obs         .0580
_reflns_number_observed          2605
_reflns_number_total             4642
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1209.cif
_cod_data_source_block           1D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0050P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0050P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4042.4(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007156
_cod_database_fobs_code          2007156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 .48277(7) -.04440(10) .62855(4) .0645(3) Uani d . 1 . Cl
Cl5 .63377(7) -.12060(10) .49648(4) .0662(3) Uani d . 1 . Cl
Cl6 .78227(9) .05890(10) .45971(4) .0836(4) Uani d . 1 . Cl
Cl7 .97439(8) .15120(10) .52913(4) .0785(4) Uani d . 1 . Cl
Cl8 1.02491(7) .05220(10) .63559(4) .0632(3) Uani d . 1 . Cl
Cl12 .83779(8) .12270(10) .74240(3) .0665(3) Uani d . 1 . Cl
Cl13 .75793(8) .31260(10) .65457(4) .0564(3) Uani d . 1 . Cl
Cl14 .55671(7) .22090(10) .59233(3) .0545(3) Uani d . 1 . Cl
Cl15 .59050(8) .20170(10) .70676(4) .0615(3) Uani d . 1 . Cl
Cl25 .62585(9) -.05140(10) .74253(4) .0715(4) Uani d . 1 . Cl
C1 .6083(2) -.0059(4) .64550(10) .0407(9) Uani d . 1 . C
C2 .6755(3) -.1278(4) .64990(10) .0401(9) Uani d . 1 . C
C3 .7111(3) -.2011(4) .60920(10) .0410(10) Uani d . 1 . C
C4 .7653(2) -.1150(3) .58090(10) .0377(9) Uani d . 1 . C
C5 .7433(3) -.0747(4) .53400(10) .0430(10) Uani d . 1 . C
C6 .8093(3) .0068(4) .51820(10) .0520(10) Uani d . 1 . C
C7 .8961(3) .0466(4) .54870(10) .0500(10) Uani d . 1 . C
C8 .9190(3) .0028(4) .59600(10) .0440(10) Uani d . 1 . C
C9 .8530(2) -.0768(3) .61140(10) .0389(9) Uani d . 1 . C
C10 .8550(3) -.1382(4) .65950(10) .0430(10) Uani d . 1 . C
C11 .7740(3) -.0825(4) .68330(10) .0420(10) Uani d . 1 . C
C12 .7530(3) .0615(4) .69210(10) .0400(9) Uani d . 1 . C
C13 .7446(3) .1428(4) .64610(10) .0388(9) Uani d . 1 . C
C14 .6440(3) .0979(4) .61410(10) .0390(10) Uani d . 1 . C
C15 .6443(3) .0521(4) .69650(10) .0460(10) Uani d . 1 . C
C16 .8027(3) -.2661(4) .6419(2) .0500(10) Uani d . 1 . C
H13 .801(2) .127(3) .6330(10) .029(9) Uiso d . 1 . H
H10 .922(2) -.138(3) .6800(10) .036(9) Uiso d . 1 . H
H2 .636(2) -.188(3) .6650(10) .050(10) Uiso d . 1 . H
H16A .788(2) -.321(3) .6680(10) .050(10) Uiso d . 1 . H
H14 .656(2) .058(3) .5870(10) .029(9) Uiso d . 1 . H
H11 .784(2) -.119(3) .7150(10) .036(9) Uiso d . 1 . H
H16B .839(2) -.317(3) .6230(10) .050(10) Uiso d . 1 . H
H3 .661(2) -.255(3) .5910(10) .031(9) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C14 C1 C15 101.7(3) ?
C14 C1 C2 110.1(3) ?
C15 C1 C2 100.0(3) ?
C14 C1 Cl1 115.1(2) ?
C15 C1 Cl1 116.1(2) ?
C2 C1 Cl1 112.4(3) ?
C11 C2 C3 103.0(3) ?
C11 C2 C1 103.6(3) ?
C3 C2 C1 128.0(3) ?
C11 C2 H2 115.0(19) ?
C3 C2 H2 108.4(19) ?
C1 C2 H2 99.4(19) ?
C4 C3 C16 98.1(3) ?
C4 C3 C2 113.2(3) ?
C16 C3 C2 96.4(3) ?
C4 C3 H3 116.0(18) ?
C16 C3 H3 119.0(18) ?
C2 C3 H3 112.0(18) ?
C5 C4 C9 120.2(3) ?
C5 C4 C3 132.4(3) ?
C9 C4 C3 107.3(3) ?
C4 C5 C6 118.9(3) ?
C4 C5 Cl5 120.1(3) ?
C6 C5 Cl5 121.0(3) ?
C7 C6 C5 121.0(3) ?
C7 C6 Cl6 119.6(3) ?
C5 C6 Cl6 119.4(3) ?
C6 C7 C8 119.7(4) ?
C6 C7 Cl7 120.3(3) ?
C8 C7 Cl7 120.0(3) ?
C9 C8 C7 118.8(3) ?
C9 C8 Cl8 119.8(3) ?
C7 C8 Cl8 121.3(3) ?
C8 C9 C4 121.3(3) ?
C8 C9 C10 131.7(3) ?
C4 C9 C10 106.9(3) ?
C9 C10 C16 98.6(3) ?
C9 C10 C11 112.3(3) ?
C16 C10 C11 97.4(3) ?
C9 C10 H10 112.2(17) ?
C16 C10 H10 120.6(18) ?
C11 C10 H10 114.2(17) ?
C10 C11 C12 127.6(3) ?
C10 C11 C2 103.9(3) ?
C12 C11 C2 102.6(3) ?
C10 C11 H11 107.8(18) ?
C12 C11 H11 102.7(19) ?
C2 C11 H11 112.1(18) ?
C15 C12 C13 102.4(3) ?
C15 C12 C11 100.1(3) ?
C13 C12 C11 111.3(3) ?
C15 C12 Cl12 116.1(3) ?
C13 C12 Cl12 114.5(3) ?
C11 C12 Cl12 111.2(2) ?
C12 C13 C14 103.2(3) yes
C12 C13 Cl13 115.7(3) ?
C14 C13 Cl13 115.3(3) ?
C12 C13 H13 109.(2) ?
C14 C13 H13 116(2) ?
Cl13 C13 H13 99.(2) ?
C1 C14 C13 102.9(3) yes
C1 C14 Cl14 114.9(2) ?
C13 C14 Cl14 116.5(3) ?
C1 C14 H14 109(2) ?
C13 C14 H14 109.(2) ?
Cl14 C14 H14 105(2) ?
C12 C15 C1 93.5(3) ?
C12 C15 Cl25 114.1(2) ?
C1 C15 Cl25 113.7(3) ?
C12 C15 Cl15 114.5(3) ?
C1 C15 Cl15 115.7(3) ?
Cl25 C15 Cl15 105.5(2) ?
C10 C16 C3 95.1(3) ?
C10 C16 H16A 114.(2) ?
C3 C16 H16A 115.(2) ?
C10 C16 H16B 113.(2) ?
C3 C16 H16B 111.(2) ?
H16A C16 H16B 109.(3) ?
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
Cl1 C1 . 1.751(3) ?
Cl5 C5 . 1.726(3) ?
Cl6 C6 . 1.727(4) ?
Cl7 C7 . 1.717(4) ?
Cl8 C8 . 1.727(3) ?
Cl12 C12 . 1.769(3) ?
Cl13 C13 . 1.779(4) ?
Cl14 C14 . 1.775(4) ?
Cl15 C15 . 1.774(4) ?
Cl25 C15 . 1.767(4) ?
C1 C14 . 1.554(5) ?
C1 C15 . 1.563(5) ?
C1 C2 . 1.559(5) ?
C2 C11 . 1.561(5) ?
C2 C3 . 1.564(5) ?
C2 H2 . .99(3) ?
C3 C4 . 1.518(5) ?
C3 C16 . 1.558(5) ?
C3 H3 . .95(3) ?
C4 C5 . 1.380(5) ?
C4 C9 . 1.393(4) yes
C5 C6 . 1.397(5) ?
C6 C7 . 1.389(5) ?
C7 C8 . 1.402(5) ?
C8 C9 . 1.378(5) ?
C9 C10 . 1.517(5) ?
C10 C16 . 1.541(5) ?
C10 C11 . 1.554(5) ?
C10 H10 . 1.00(3) ?
C11 C12 . 1.551(5) ?
C11 H11 . .96(3) ?
C12 C15 . 1.548(5) ?
C12 C13 . 1.551(5) ?
C13 C14 . 1.564(5) yes
C13 H13 . .96(3) ?
C14 H14 . .94(3) ?
C16 H16A . .99(3) ?
C16 H16B . .96(3) ?
