#------------------------------------------------------------------------------
#$Date: 2017-02-13 17:40:04 +0200 (Mon, 13 Feb 2017) $
#$Revision: 192026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/41/2004167.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_2004167
loop_
_publ_author_name
'Li, S.'
'Lundquist, K.'
'Soubbotin, N.'
'Stomberg, R.'
_publ_section_title
;
 2-Bromo-4-[2-bromo-(E)-propylidene]-6-methoxy-2,5-cyclohexadien-1-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2366
_journal_page_last               2369
_journal_paper_doi               10.1107/S0108270195006317
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H10 Br2 O2'
_chemical_formula_sum            'C10 H10 Br2 O2'
_chemical_formula_weight         322.00
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.750(4)
_cell_length_b                   13.131(6)
_cell_length_c                   10.912(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      17.7
_cell_volume                     1110.2(8)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2212
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        'range -1.2--0.2%, average -0.4'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment
'noref, atoms included in calculated positions'
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1090
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.03(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1189
_reflns_number_total             2057
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1173.cif
_cod_data_source_block           na1173a
_cod_depositor_comments
;
 Marking atoms 'C(2)', 'C(3)', 'C(4)', 'C(5)', 'C(6)', 'C(10)', 'O(1)', 'O(2)',
 'Br(1)', 'H(021)', 'H(061)', 'H(101)', 'H(102)', 'H(103)' and 'C(2A)', 'C(3A)',
 'C(4A)', 'C(5A)', 'C(6A)', 'C(10A)', 'O(1A)', 'O(2A)', 'Br(1A)', 'H(021A)',
 'H(061A)', 'H(101A)', 'H(102A)', 'H(103A)' as belonging to disorder sites
 '1' and '2' respectively.

 Antanas Vaitkus,
 2017-02-13

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites. The occupancies for atoms 'H(021)',
 'H(061)', 'H(101)', 'H(102)', 'H(103)', 'H(021A)', 'H(061A)', 'H(101A)',
 'H(102A)' and 'H(103A)' were determined from the occupancy of atoms they
 are bonded to.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.03(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~) + 0.03(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1110.1(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004167
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
-x,-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_disorder_group
C(1) 1.00 .8405(7) .0023(4) .6562(5) 1.8(2) .
C(2) .94 .7594(7) .0101(5) .5348(5) 1.9(3) 1
C(3) .94 .7651(7) -.0684(4) .4567(5) 1.9(3) 1
C(4) .94 .8451(7) -0.1655(5) .4867(5) 2.4(3) 1
C(5) .94 .9170(7) -0.1735(5) .6134(5) 2.3(3) 1
C(6) .94 .9184(7) -.0937(5) .6913(5) 2.2(3) 1
C(7) 1.00 .8355(7) .0849(4) .7313(5) 2.0(3) .
C(8) 1.00 .9115(7) .0905(4) .8568(5) 2.4(3) .
C(9) 1.00 .9774(8) .1964(5) .8902(5) 3.1(3) .
C(10) .94 1.033(2) -0.2887(15) .7621(5) 2.3(5) 1
O(1) .94 .8571(6) -0.2360(3) .4147(4) 3.3(2) 1
O(2) .94 .9770(6) -0.2687(4) .6390(4) 3.0(3) 1
Br(1) .94 .66228(8) -.05707(6) .29796(5) 3.06(3) 1
Br(2) 1.00 .72330(8) .05376(6) .97247(5) 3.44(3) .
O(2A) .06 .730(10) -0.105(6) .349(7) 3.3(8) 2
Br(1A) .06 1.017(5) -0.297(3) .714(2) 3.0(10) 2
H(021) .94 .7022 .0712 .5110 2.3 1
H(061) .94 .9714 -0.1007 .7701 2.6 1
H(071) 1 .7783 .1439 .7008 2.4 .
H(081) 1 1.0032 .0427 .8649 2.9 .
H(091) 1 .8838 .2432 .8886 3.7 .
H(092) 1 1.0286 .1950 .9701 3.7 .
H(093) 1 1.0609 .2171 .8328 3.7 .
H(101) .94 .9406 -0.2750 .8160 2.8 1
H(102) .94 1.0659 -0.3580 .7697 2.8 1
H(103) .94 1.1280 -0.2462 .7827 2.8 1
C(2A) .06 .909 -0.091 .716 1.9 2
C(3A) .06 .922 -0.181 .646 1.9 2
C(4A) .06 .862 -0.187 .525 2.3 2
C(5A) .06 .785 -0.090 .475 2.3 2
C(6A) .06 .780 -0.005 .540 2.2 2
C(10A) .06 .662 -0.013 .295 2.3 2
O(1A) .06 .873 -0.267 .468 3.3 2
H(021A) .06 .9436 -0.0903 .8000 2.3 2
H(061A) .06 .7311 .0540 .5027 2.6 2
H(101A) .06 .7474 .0388 .3001 2.8 2
H(102A) .06 .6320 -0.0253 .2114 2.8 2
H(103A) .06 .5624 .0082 .3374 2.8 2
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
C(2) C(1) C(6) 118.1(5) yes
C(2) C(1) C(7) 118.3(5) yes
C(6) C(1) C(7) 123.6(5) yes
C(1) C(2) C(3) 120.3(5) yes
C(2) C(3) C(4) 123.6(5) yes
C(2) C(3) Br(1) 120.1(5) yes
C(4) C(3) Br(1) 116.3(4) yes
C(3) C(4) C(5) 115.0(5) yes
C(3) C(4) O(1) 124.1(5) yes
C(5) C(4) O(1) 121.0(6) yes
C(4) C(5) C(6) 122.0(6) yes
C(4) C(5) O(2) 112.1(6) yes
C(6) C(5) O(2) 125.9(6) yes
C(1) C(6) C(5) 120.8(5) yes
C(1) C(7) C(8) 125.5(5) yes
C(7) C(8) C(9) 113.0(5) yes
C(7) C(8) Br(2) 106.8(4) yes
C(9) C(8) Br(2) 108.3(4) yes
C(5) O(2) C(10) 117.2(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.458(7) yes
C(1) C(6) 1.446(8) yes
C(1) C(7) 1.361(7) yes
C(2) C(3) 1.339(8) yes
C(3) C(4) 1.452(8) yes
C(3) Br(1) 1.897(5) yes
C(4) C(5) 1.483(8) yes
C(4) O(1) 1.219(7) yes
C(5) C(6) 1.349(8) yes
C(5) O(2) 1.361(7) yes
C(7) C(8) 1.481(7) yes
C(8) C(9) 1.523(8) yes
C(8) Br(2) 2.008(5) yes
C(10) O(2) 1.427(11) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(1) C(2) C(3) C(4) 1.9(8) yes
C(1) C(2) C(3) Br(1) -179.1(4) yes
C(1) C(6) C(5) C(4) 3.5(9) yes
C(1) C(6) C(5) O(2) -175.9(5) yes
C(1) C(7) C(8) C(9) 147.4(5) yes
C(1) C(7) C(8) Br(2) -93.7(6) yes
C(2) C(1) C(6) C(5) 0.4(8) yes
C(2) C(1) C(7) C(8) -179.7(5) yes
C(2) C(3) C(4) C(5) 1.8(8) yes
C(2) C(3) C(4) O(1) -176.9(6) yes
C(3) C(2) C(1) C(6) -3.1(8) yes
C(3) C(2) C(1) C(7) 178.3(5) yes
C(3) C(4) C(5) C(6) -4.6(8) yes
C(4) C(5) O(2) C(10) -171.5(10) yes
O(1) C(4) C(5) O(2) -6.3(8) yes
O(1) C(4) C(3) Br(1) 4.0(8) yes
