#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100399.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_8100399
loop_
_publ_author_name
'Pal, A.'
'Pradhan, P.'
'Banerji, A.'
'Singh, T. P.'
_publ_section_title
;
Crystal structure of pimolin, C₂₆H₂₀O₈
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              337
_journal_page_last               338
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C26 H20 O8'
_chemical_formula_structural     'C26 H20 O8'
_chemical_formula_sum            'C26 H20 O8'
_chemical_formula_weight         460.42
_chemical_name_common            pimolin
_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                104.90(3)
_cell_angle_beta                 95.34(3)
_cell_angle_gamma                113.83(3)
_cell_formula_units_Z            2
_cell_length_a                   9.002(2)
_cell_length_b                   9.140(2)
_cell_length_c                   14.501(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1028.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.487
_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 
;
_cod_database_code               8100399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.0535(3) 0.6084(3) 0.25211(18) 0.0414(6) Uani 1 2 i d . . .
O2 O 0.3956(3) 0.6159(3) 0.52952(19) 0.0450(7) Uani 1 2 i d . . .
O1 O 0.6204(3) 0.9999(3) 0.3594(2) 0.0489(7) Uani 1 2 i d . . .
O7 O 0.1367(4) 0.1429(4) 0.2464(2) 0.0570(8) Uani 1 2 i d . . .
C13 C 0.0874(4) 0.4500(4) 0.3962(2) 0.0355(7) Uani 1 2 i d . . .
O8 O 0.0978(3) 0.3663(4) 0.4469(2) 0.0511(7) Uani 1 2 i d . . .
C9 C 0.3844(4) 0.6773(4) 0.4559(2) 0.0342(7) Uani 1 2 i d . . .
C5 C 0.5163(4) 0.8105(5) 0.4399(3) 0.0374(8) Uani 1 2 i d . . .
C7 C 0.2024(4) 0.6717(4) 0.3178(2) 0.0337(7) Uani 1 2 i d . . .
C8 C 0.2260(4) 0.6017(4) 0.3910(2) 0.0352(7) Uani 1 2 i d . . .
C6 C 0.3284(5) 0.8065(5) 0.3028(3) 0.0391(8) Uani 1 2 i d . . .
H6A H 0.3119 0.8523 0.2548 0.080 Uiso 1 2 i calc R . .
O5 O 0.2596(4) 0.2890(5) -0.0433(2) 0.0620(9) Uani 1 2 i d . . .
C12 C -0.0782(4) 0.3967(5) 0.3313(2) 0.0357(7) Uani 1 2 i d . . .
H12A H -0.1642 0.3682 0.3693 0.080 Uiso 1 2 i calc R . .
C4 C 0.4807(4) 0.8673(4) 0.3651(3) 0.0390(8) Uani 1 2 i d . . .
C18 C -0.0199(4) 0.2475(5) 0.1662(3) 0.0368(8) Uani 1 2 i d . . .
C17 C -0.0450(4) 0.3090(5) 0.0909(3) 0.0412(8) Uani 1 2 i d . . .
C19 C 0.0454(5) 0.3224(6) 0.0201(3) 0.0474(9) Uani 1 2 i d . . .
H19A H 0.0275 0.3665 -0.0286 0.080 Uiso 1 2 i calc R . .
C22 C 0.1019(4) 0.1914(5) 0.1698(3) 0.0415(9) Uani 1 2 i d . . .
C21 C 0.1976(5) 0.1980(5) 0.0967(3) 0.0446(9) Uani 1 2 i d . . .
C1 C 0.6936(4) 0.9174(5) 0.4820(3) 0.0460(9) Uani 1 2 i d . . .
H1A H 0.7574 0.9118 0.5340 0.080 Uiso 1 2 i calc R . .
C11 C -0.0995(4) 0.5155(5) 0.2795(3) 0.0391(8) Uani 1 2 i d . . .
C16 C -0.1411(4) 0.2529(5) 0.2301(3) 0.0397(8) Uani 1 2 i d . . .
H16A H -0.2255 0.1426 0.2285 0.080 Uiso 1 2 i calc R . .
C2 C 0.7467(5) 1.0242(5) 0.4319(3) 0.0491(10) Uani 1 2 i d . . .
H2A H 0.8598 1.1082 0.4442 0.080 Uiso 1 2 i d R . .
C14 C -0.1686(5) 0.6347(6) 0.3262(3) 0.0515(10) Uani 1 2 i d . . .
H14A H -0.0861 0.7245 0.3812 0.080 Uiso 1 2 i calc R . .
H14B H -0.2659 0.5742 0.3480 0.080 Uiso 1 2 i calc R . .
H14C H -0.1979 0.6812 0.2792 0.080 Uiso 1 2 i calc R . .
O6 O 0.3533(5) 0.0596(5) 0.1467(3) 0.0827(12) Uani 1 2 i d . . .
C23 C 0.3867(5) 0.2409(7) -0.0444(3) 0.0617(13) Uani 1 2 i d . . .
C20 C 0.1661(5) 0.2648(5) 0.0267(3) 0.0460(9) Uani 1 2 i d . . .
C15 C -0.2085(4) 0.3604(5) 0.1891(3) 0.0415(9) Uani 1 2 i d . . .
H15A H -0.3279 0.3231 0.1860 0.080 Uiso 1 2 i calc R . .
C26 C 0.3253(5) 0.1340(6) 0.0926(3) 0.0559(12) Uani 1 2 i d . . .
C25 C 0.4160(5) 0.1684(6) 0.0169(4) 0.0641(14) Uani 1 2 i d . . .
H25A H 0.5014 0.1363 0.0117 0.080 Uiso 1 2 i calc R . .
C27 C 0.0291(7) -0.0157(7) 0.2472(4) 0.0745(16) Uani 1 2 i d . . .
H27A H 0.0681 -0.0343 0.3050 0.080 Uiso 1 2 i calc R . .
H27B H 0.0247 -0.1002 0.1903 0.080 Uiso 1 2 i calc R . .
H27C H -0.0802 -0.0225 0.2469 0.080 Uiso 1 2 i calc R . .
C10 C 0.5455(5) 0.6971(6) 0.6038(3) 0.0505(10) Uani 1 2 i d . . .
H10A H 0.5331 0.6385 0.6509 0.080 Uiso 1 2 i calc R . .
H10B H 0.5676 0.8121 0.6357 0.080 Uiso 1 2 i calc R . .
H10C H 0.6365 0.6953 0.5746 0.080 Uiso 1 2 i calc R . .
C24 C 0.4763(7) 0.2849(9) -0.1207(4) 0.088(2) Uani 1 2 i d . . .
H24A H 0.5641 0.2508 -0.1203 0.080 Uiso 1 2 i calc R . .
H24B H 0.5229 0.4049 -0.1080 0.080 Uiso 1 2 i calc R . .
H24C H 0.4003 0.2278 -0.1835 0.080 Uiso 1 2 i calc R . .
O4 O -0.1673(3) 0.3627(4) 0.09668(19) 0.0478(7) Uani 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C7 1.375(4) . ?
O3 C11 1.451(4) . ?
O2 C9 1.341(4) . ?
O2 C10 1.428(4) . ?
O1 C4 1.377(4) . ?
O1 C2 1.379(5) . ?
O7 C22 1.353(5) . ?
O7 C27 1.384(6) . ?
C13 O8 1.212(4) . ?
C13 C8 1.469(5) . ?
C13 C12 1.504(5) . ?
C9 C5 1.404(5) . ?
C9 C8 1.419(5) . ?
C5 C4 1.382(5) . ?
C5 C1 1.458(5) . ?
C7 C6 1.380(5) . ?
C7 C8 1.414(5) . ?
C6 C4 1.378(5) . ?
C6 H6A 0.9300 . ?
O5 C20 1.381(5) . ?
O5 C23 1.381(5) . ?
C12 C11 1.530(5) . ?
C12 C16 1.567(5) . ?
C12 H12A 0.9800 . ?
C18 C22 1.387(5) . ?
C18 C17 1.390(5) . ?
C18 C16 1.502(5) . ?
C17 C19 1.368(5) . ?
C17 O4 1.376(4) . ?
C19 C20 1.392(5) . ?
C19 H19A 0.9300 . ?
C22 C21 1.426(5) . ?
C21 C20 1.375(6) . ?
C21 C26 1.485(5) . ?
C1 C2 1.327(6) . ?
C1 H1A 0.9300 . ?
C11 C14 1.510(5) . ?
C11 C15 1.541(5) . ?
C16 C15 1.551(5) . ?
C16 H16A 0.9800 . ?
C2 H2A 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O6 C26 1.232(6) . ?
C23 C25 1.304(7) . ?
C23 C24 1.472(7) . ?
C15 O4 1.426(4) . ?
C15 H15A 0.9800 . ?
C26 C25 1.452(7) . ?
C25 H25A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 100920750
