#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/66/2006644.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_2006644
loop_
_publ_author_name
'Sarkhel, Sanjay'
'Goel, Atul'
'Ram, Vishnu J.'
'Chaudhuri, Siddhartha'
'Maulik, Prakas R.'
_publ_section_title
;
Unusual Substitution of -SCH₃ by -OH in 9,10-Dihydrophenanthrene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1713
_journal_page_last               1714
_journal_paper_doi               10.1107/S010827019700869X
_journal_volume                  C53
_journal_year                    1997
_chemical_formula_sum            'C23 H19 Cl O4'
_chemical_formula_weight         394.83
_chemical_melting_point          434.1(10)
_chemical_name_common            9,10-dihydrophenanthrene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.332(12)
_cell_angle_beta                 104.167(8)
_cell_angle_gamma                97.458(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9047(7)
_cell_length_b                   9.6102(13)
_cell_length_c                   12.9962(15)
_cell_measurement_temperature    293(2)
_cell_volume                     982.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.335
_refine_ls_R_factor_obs          .0646
_refine_ls_wR_factor_obs         .2228
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_chemical_melting_point' value '160-162 \%C' was changed to
'434.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C4 .3016(3) .6605(3) -.0295(2) .0387(6) Uani d . 1 . C
C4"A .2582(3) .7686(2) -.0827(2) .0414(6) Uani d . 1 . C
O4"A .3495(2) .8847(2) -.0669(2) .0571(6) Uani d . 1 . O
O4"B .1046(2) .7347(2) -.1412(2) .0529(5) Uani d . 1 . O
C4"B .0520(4) .8320(4) -.1980(4) .0785(11) Uani d . 1 . C
H4"1 -.0593(9) .7929(19) -.241(2) .118 Uiso calc R 1 . H
H4"2 .112(2) .835(3) -.2500(19) .118 Uiso calc R 1 . H
H4"3 .069(3) .9333(9) -.1414(4) .118 Uiso calc R 1 . H
C4A .2216(3) .5052(3) -.0756(2) .0382(6) Uani d . 1 . C
C3 .4132(3) .7246(3) .0814(2) .0423(6) Uani d . 1 . C
O3" .5063(2) .8683(2) .1290(2) .0550(6) Uani d . 1 . O
H3" .499(4) .9040(17) .0796(8) .083 Uiso calc R 1 . H
C2 .4286(3) .6403(3) .1495(2) .0475(7) Uani d . 1 . C
H2 .5027(3) .6831(3) .2230(2) .057 Uiso calc R 1 . H
C1 .3359(3) .4939(3) .1103(2) .0438(6) Uani d . 1 . C
C1A .2339(3) .4227(3) -.0047(2) .0408(6) Uani d . 1 . C
C10 .1329(3) .2612(3) -.0539(2) .0463(7) Uani d . 1 . C
H10A .1125(3) .2360(3) .0083(2) .056 Uiso calc R 1 . H
H10B .1903(3) .1905(3) -.0911(2) .056 Uiso calc R 1 . H
C9 -.0245(3) .2446(3) -.1409(2) .0487(7) Uani d . 1 . C
H9A -.0855(3) .1395(3) -.1745(2) .058 Uiso calc R 1 . H
H9B -.0864(3) .3088(3) -.1027(2) .058 Uiso calc R 1 . H
C9A .0084(3) .2908(3) -.2341(2) .0415(6) Uani d . 1 . C
C8 -.0762(3) .2077(3) -.3503(2) .0514(7) Uani d . 1 . C
H8 -.1582(3) .1227(3) -.3718(2) .062 Uiso calc R 1 . H
C7 -.0395(4) .2501(3) -.4337(3) .0585(8) Uani d . 1 . C
O7" -.1153(3) .1758(3) -.5496(2) .0876(9) Uani d . 1 . O
C7" -.2319(5) .0382(4) -.5895(3) .0848(12) Uani d . 1 . C
H7"1 -.276(3) -.0003(19) -.6720(4) .127 Uiso calc R 1 . H
H7"2 -.3153(18) .0571(8) -.555(2) .127 Uiso calc R 1 . H
H7"3 -.1838(9) -.0357(12) -.568(2) .127 Uiso calc R 1 . H
C6 .0840(4) .3763(3) -.4010(3) .0610(8) Uani d . 1 . C
H6 .1090(4) .4055(3) -.4571(3) .073 Uiso calc R 1 . H
C5 .1694(3) .4583(3) -.2869(2) .0508(7) Uani d . 1 . C
H5 .2542(3) .5403(3) -.2667(2) .061 Uiso calc R 1 . H
C5A .1309(3) .4203(3) -.2003(2) .0401(6) Uani d . 1 . C
C1' .3474(3) .4168(3) .1932(2) .0435(6) Uani d . 1 . C
C2' .3867(3) .2772(3) .1703(3) .0524(7) Uani d . 1 . C
H2' .4045(3) .2277(3) .1005(3) .063 Uiso calc R 1 . H
C3' .4001(3) .2093(3) .2493(3) .0570(8) Uani d . 1 . C
H3' .4267(3) .1153(3) .2329(3) .068 Uiso calc R 1 . H
C4' .3734(3) .2832(3) .3526(3) .0550(7) Uani d . 1 . C
C5' .3361(3) .4233(3) .3782(3) .0557(7) Uani d . 1 . C
H5' .3202(3) .4732(3) .4486(3) .067 Uiso calc R 1 . H
C6' .3223(3) .4900(3) .2978(2) .0522(7) Uani d . 1 . C
H6' .2962(3) .5842(3) .3145(2) .063 Uiso calc R 1 . H
Cl .38637(13) .19813(11) .45143(8) .0820(4) Uani d . 1 . Cl
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
C4 C3 . 1.402(3) ?
C4 C4A . 1.409(3) ?
C4 C4"A . 1.477(3) ?
C4"A O4"A . 1.213(3) ?
C4"A O4"B . 1.326(3) ?
O4"B C4"B . 1.437(4) ?
C4"B H4"1 . .96 ?
C4"B H4"2 . .96 ?
C4"B H4"3 . .96 ?
C4A C1A . 1.405(4) ?
C4A C5A . 1.488(3) ?
C3 O3" . 1.354(3) ?
C3 C2 . 1.389(4) ?
O3" H3" . .82 ?
C2 C1 . 1.384(3) ?
C2 H2 . .93 ?
C1 C1A . 1.410(4) ?
C1 C1' . 1.497(4) ?
C1A C10 . 1.514(3) ?
C10 C9 . 1.519(4) ?
C10 H10A . .97 ?
C10 H10B . .97 ?
C9 C9A . 1.505(4) ?
C9 H9A . .97 ?
C9 H9B . .97 ?
C9A C8 . 1.390(4) ?
C9A C5A . 1.402(3) ?
C8 C7 . 1.376(5) ?
C8 H8 . .93 ?
C7 O7" . 1.365(4) ?
C7 C6 . 1.388(4) ?
O7" C7" . 1.414(4) ?
C7" H7"1 . .96 ?
C7" H7"2 . .96 ?
C7" H7"3 . .96 ?
C6 C5 . 1.371(4) ?
C6 H6 . .93 ?
C5 C5A . 1.400(4) ?
C5 H5 . .93 ?
C1' C2' . 1.381(4) ?
C1' C6' . 1.385(4) ?
C2' C3' . 1.385(4) ?
C2' H2' . .93 ?
C3' C4' . 1.378(4) ?
C3' H3' . .93 ?
C4' C5' . 1.376(4) ?
C4' Cl . 1.736(3) ?
C5' C6' . 1.392(4) ?
C5' H5' . .93 ?
C6' H6' . .93 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21137458
