#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2104509.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_2104509
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
Space groups P1 and Cc: how are they doing?
;
_journal_coeditor_code BK5088
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 782
_journal_page_last 783
_journal_volume 65
_journal_year 2009
_chemical_formula_moiety 'C13 H12 O3'
_chemical_formula_sum 'C13 H12 O3'
_chemical_formula_weight 216.23
_chemical_name_systematic
;
7-Hydroxy-7,8,9,10-tetrahydrobenzo(h)coumarin.
;
_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'
_cell_angle_alpha 90.00
_cell_angle_beta 107.486(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 16
_cell_length_a 25.765(3)
_cell_length_b 7.2986(8)
_cell_length_c 22.733(3)
_cell_measurement_reflns_used 2627
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 54.076
_cell_measurement_theta_min 5.710
_cell_volume 4077.4(9)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.409
_exptl_crystal_F_000 1824
_exptl_crystal_size_max 0.511
_exptl_crystal_size_mid 0.267
_exptl_crystal_size_min 0.083
_[local]_cod_data_source_file bk5088.cif
_[local]_cod_data_source_block NICJEP
_[local]_cod_cif_authors_sg_H-M C2/c
_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_values 1715 2011-07-08 13:25:40Z adriana
;
_cod_original_cell_volume 4077.3(8)
_cod_database_code 2104509
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1 O 0.2524 0.4026 0.3908 1
O2 O 0.2926 0.5652 0.3365 1
O3 O 0.4224 1.0264 0.2234 1
H1 H 0.4457 1.0222 0.2050 1
C1 C 0.2630 0.5542 0.3776 1
C2 C 0.2484 0.7243 0.3998 1
H2 H 0.2284 0.7228 0.4276 1
C3 C 0.2624 0.8834 0.3815 1
H3 H 0.2526 0.9909 0.3972 1
C4 C 0.2926 0.8932 0.3380 1
C5 C 0.3066 0.7302 0.3164 1
C6 C 0.3354 0.7195 0.2738 1
C7 C 0.3515 0.8823 0.2540 1
C8 C 0.3378 1.0478 0.2751 1
H4 H 0.3486 1.1566 0.2610 1
C9 C 0.3086 1.0544 0.3163 1
H5 H 0.2994 1.1668 0.3296 1
C10 C 0.3476 0.5364 0.2517 1
H6 H 0.3144 0.4646 0.2392 1
H7 H 0.3733 0.4726 0.2856 1
C11 C 0.3710 0.5482 0.1984 1
H8 H 0.3418 0.5665 0.1604 1
H9 H 0.3889 0.4338 0.1950 1
C12 C 0.4107 0.7004 0.2070 1
H10 H 0.4264 0.6995 0.1734 1
H11 H 0.4396 0.6828 0.2450 1
C13 C 0.3840 0.8822 0.2086 1
H12 H 0.3599 0.9018 0.1682 1
O4 O 0.6690 0.5590 -0.0303 1
O5 O 0.6186 0.4221 0.0184 1
O6 O 0.4999 0.0123 0.1622 1
H13 H 0.5232 0.0165 0.1965 1
C14 C 0.6550 0.4152 -0.0154 1
C15 C 0.6708 0.2358 -0.0290 1
H14 H 0.6962 0.2250 -0.0505 1
C16 C 0.6507 0.0867 -0.0124 1
H15 H 0.6617 -0.0270 -0.0228 1
C17 C 0.6120 0.0962 0.0216 1
C18 C 0.5970 0.2672 0.0360 1
C19 C 0.5600 0.2946 0.0688 1
C20 C 0.5380 0.1409 0.0874 1
C21 C 0.5528 -0.0322 0.0734 1
H16 H 0.5376 -0.1344 0.0860 1
C22 C 0.5894 -0.0558 0.0414 1
H17 H 0.5991 -0.1732 0.0329 1
C23 C 0.5468 0.4860 0.0828 1
H18 H 0.5374 0.5576 0.0452 1
H19 H 0.5788 0.5410 0.1115 1
C24 C 0.5001 0.4950 0.1104 1
H20 H 0.5016 0.6107 0.1319 1
H21 H 0.4660 0.4904 0.0776 1
C25 C 0.5018 0.3423 0.1544 1
H22 H 0.5359 0.3458 0.1873 1
H23 H 0.4724 0.3566 0.1724 1
C26 C 0.4962 0.1616 0.1216 1
H24 H 0.4610 0.1603 0.0926 1
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
C1 O2 C5 122.14 yes
C13 O3 H1 114.00 no
C14 O5 C18 122.36 yes
C26 O6 H13 118.00 no
O1 C1 C2 127.44 yes
O2 C1 C2 116.55 yes
O1 C1 O2 116.01 yes
C1 C2 C3 121.73 no
C2 C3 C4 121.22 no
C3 C4 C5 117.28 no
C5 C4 C9 117.98 no
C3 C4 C9 124.73 no
O2 C5 C6 115.56 yes
O2 C5 C4 121.06 yes
C4 C5 C6 123.38 no
C7 C6 C10 123.17 no
C5 C6 C10 119.71 no
C5 C6 C7 117.12 no
C8 C7 C13 119.23 no
C6 C7 C13 120.36 no
C6 C7 C8 120.41 no
C7 C8 C9 121.22 no
C4 C9 C8 119.86 no
C6 C10 C11 113.21 no
C10 C11 C12 111.29 no
C11 C12 C13 111.27 no
C7 C13 C12 111.66 no
O3 C13 C12 111.77 yes
O3 C13 C7 109.19 yes
O4 C14 C15 127.87 yes
O5 C14 C15 115.99 yes
O4 C14 O5 116.13 yes
C14 C15 C16 122.36 no
C15 C16 C17 120.96 no
C16 C17 C18 117.56 no
C16 C17 C22 124.24 no
C18 C17 C22 118.20 no
O5 C18 C17 120.73 yes
O5 C18 C19 116.21 yes
C17 C18 C19 123.06 no
C18 C19 C23 119.04 no
C20 C19 C23 123.65 no
C18 C19 C20 117.30 no
C19 C20 C21 120.32 no
C21 C20 C26 119.80 no
C19 C20 C26 119.85 no
C20 C21 C22 121.35 no
C17 C22 C21 119.75 no
C19 C23 C24 112.85 no
C23 C24 C25 112.25 no
C24 C25 C26 110.18 no
O6 C26 C25 112.07 yes
C20 C26 C25 111.47 no
O6 C26 C20 109.87 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.1992 yes
O2 C1 1.3745 yes
O2 C5 1.3741 yes
O3 C13 1.4141 yes
O3 H1 0.8300 no
O4 C14 1.1916 yes
O5 C14 1.3804 yes
O5 C18 1.3718 yes
O6 C26 1.4126 yes
O6 H13 0.8300 no
C1 C2 1.4323 no
C2 C3 1.3198 no
C3 C4 1.4321 no
C4 C5 1.3759 no
C4 C9 1.3855 no
C5 C6 1.3879 no
C6 C7 1.3779 no
C6 C10 1.4940 no
C7 C13 1.5119 no
C7 C8 1.3840 no
C8 C9 1.3671 no
C10 C11 1.5093 no
C11 C12 1.4827 no
C12 C13 1.5001 no
C2 H2 0.9300 no
C3 H3 0.9300 no
C8 H4 0.9300 no
C9 H5 0.9300 no
C10 H7 0.9700 no
C10 H6 0.9700 no
C11 H8 0.9700 no
C11 H9 0.9700 no
C12 H11 0.9600 no
C12 H10 0.9700 no
C13 H12 0.9500 no
C14 C15 1.4323 no
C15 C16 1.3085 no
C16 C17 1.4351 no
C17 C18 1.3748 no
C17 C22 1.3892 no
C18 C19 1.3899 no
C19 C20 1.3793 no
C19 C23 1.4945 no
C20 C26 1.5134 no
C20 C21 1.3841 no
C21 C22 1.3639 no
C23 C24 1.5164 no
C24 C25 1.4894 no
C25 C26 1.5005 no
C15 H14 0.9300 no
C16 H15 0.9300 no
C21 H16 0.9300 no
C22 H17 0.9300 no
C23 H18 0.9700 no
C23 H19 0.9700 no
C24 H20 0.9700 no
C24 H21 0.9700 no
C25 H22 0.9700 no
C25 H23 0.9700 no
C26 H24 0.9500 no