#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101157
loop_
_publ_author_name
'Kokila, M. K.'
Puttaraja
'Nethaji, M.'
'Kulkarni, M. V.'
'Shivaprakash, N. C.'
_publ_section_title
;
Crystal structure of 8-methoxy-3-dibromoacetylcoumarin, C₁₂H₈Br₂O₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_page_last               70
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C12 H8 Br2 O4'
_chemical_formula_sum            'C12 H8 Br2 O4'
_chemical_formula_weight         376.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.546(2)
_cell_length_b                   6.885(4)
_cell_length_c                   15.949(3)
_cell_measurement_temperature    300
_cell_volume                     1241.3(8)
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      2.04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '300K' was changed to '300' -
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br1 Br 0.7117(1) 0.1993(1) 0.6646(0) 0.0650(03) Uani 1 d . .
Br2 Br 0.5645(1) 0.5649(1) 0.7119(0) 0.0630(03) Uani 1 d . .
O1 O 1.0792(3) 0.3340(6) 0.8771(2) 0.0393(13) Uani 1 d . .
O2 O 0.9637(3) 0.4357(6) 0.7585(2) 0.0471(14) Uani 1 d . .
C2 C 0.9677(5) 0.3743(8) 0.8300(3) 0.0357(18) Uani 1 d . .
C3 C 0.8686(5) 0.3358(8) 0.8771(3) 0.0336(17) Uani 1 d . .
C4 C 0.8892(5) 0.2790(7) 0.9552(3) 0.0371(19) Uani 1 d . .
C5 C 1.0296(6) 0.1955(8) 1.0910(3) 0.0429(20) Uani 1 d . .
C6 C 1.1438(6) 0.1676(8) 1.1311(3) 0.0443(23) Uani 1 d . .
C7 C 1.2376(6) 0.1917(9) 1.0891(4) 0.0492(24) Uani 1 d . .
C8 C 1.2156(5) 0.2499(8) 1.0029(4) 0.0405(19) Uani 1 d . .
C9 C 1.1003(5) 0.2780(8) 0.9617(3) 0.0370(20) Uani 1 d . .
C10 C 1.0062(5) 0.2527(7) 1.0024(3) 0.0251(18) Uani 1 d . .
C11 C 0.7424(5) 0.3596(8) 0.8277(3) 0.0398(19) Uani 1 d . .
C12 C 0.7134(5) 0.4309(9) 0.7352(3) 0.0442(20) Uani 1 d . .
O3 O 0.6653(4) 0.3183(7) 0.8644(3) 0.0625(17) Uani 1 d . .
O4 O 1.2998(4) 0.2835(7) 0.9562(3) 0.0602(17) Uani 1 d . .
C13 C 1.4194(6) 0.2696(1) 0.9992(5) 0.0795(33) Uani 1 d . .
H4 H 0.960(5) 0.339(8) 0.978(3) 0.1860(2) Uiso 1 d . .
H5 H 1.038(5) 0.131(8) 1.083(3) 0.1610(2) Uiso 1 d . .
H6 H 1.176(7) 0.111(10) 1.190(4) 0.1130(3) Uiso 1 d . .
H7 H 1.320(5) 0.179(8) 1.122(4) 0.0530(2) Uiso 1 d . .
H12 H 0.768(7) 0.515(10) 0.730(4) 0.0670(2) Uiso 1 d . .
H13A H 1.459(6) 0.276(10) 0.953(4) 0.0720(2) Uiso 1 d . .
H13B H 1.445(6) 0.146(10) 1.018(4) 0.0880(2) Uiso 1 d . .
H13C H 1.466(7) 0.351(12) 1.062(5) 0.1840(3) Uiso 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C12 1.945(6) . . yes
Br2 C12 1.920(6) . . yes
O1 C9 1.377(6) . . yes
O1 C2 1.380(6) . . yes
O2 C2 1.208(6) . . yes
C2 C3 1.454(8) . . yes
C3 C4 1.371(7) . . yes
C3 C11 1.489(8) . . yes
C4 C10 1.418(7) . . yes
C5 C6 1.357(9) . . yes
C5 C10 1.439(7) . . yes
C6 C7 1.395(10) . . yes
C7 C8 1.405(9) . . yes
C8 O4 1.360(8) . . yes
C8 C9 1.373(8) . . yes
C9 C10 1.385(8) . . yes
C11 O3 1.195(8) . . yes
C11 C12 1.526(7) . . yes
O4 C13 1.414(8) . . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653836
