#------------------------------------------------------------------------------ #$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