#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051384.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_7051384
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17
_journal_page_last               24
_journal_paper_doi               10.1039/a806501b
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C32 H40 Cr2 O10'
_chemical_formula_weight         688.64
_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                 112.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.066(4)
_cell_length_b                   9.615(3)
_cell_length_c                   13.945(8)
_cell_measurement_temperature    223(2)
_cell_volume                     3101(2)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.475
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.0000 0.0000 0.0000 0.0334(3) Uani 1 2 d S . .
C1 C -0.00413(15) 0.1191(3) 0.1267(3) 0.0517(14) Uani 1 1 d G . .
H1 H -0.0208 0.2052 0.1276 0.062 Uiso 1 1 calc R . .
C2 C -0.03643(11) -0.0018(4) 0.1154(3) 0.0493(12) Uani 1 1 d G . .
H2 H -0.0747 0.0035 0.1088 0.059 Uiso 1 1 calc R . .
C3 C -0.01146(13) -0.1305(3) 0.1141(3) 0.0442(13) Uani 1 1 d G . .
H3 H -0.0331 -0.2113 0.1065 0.053 Uiso 1 1 calc R . .
C4 C 0.04581(14) -0.1383(3) 0.1240(3) 0.0455(13) Uani 1 1 d G . .
H4 H 0.0625 -0.2244 0.1231 0.055 Uiso 1 1 calc R . .
C5 C 0.07812(10) -0.0175(4) 0.1353(3) 0.0506(14) Uani 1 1 d G . .
H5 H 0.1164 -0.0227 0.1420 0.061 Uiso 1 1 calc R . .
C6 C 0.05315(14) 0.1112(3) 0.1367(3) 0.0518(15) Uani 1 1 d G . .
H6 H 0.0748 0.1921 0.1442 0.062 Uiso 1 1 calc R . .
Cr2 Cr 0.2500 0.2500 0.0000 0.0316(3) Uani 1 2 d S . .
C7 C 0.17251(16) 0.2176(4) 0.0242(3) 0.0636(17) Uani 1 1 d G . .
H7 H 0.1567 0.2666 0.0644 0.076 Uiso 1 1 calc R . .
C8 C 0.15857(13) 0.2543(4) -0.0790(3) 0.0610(16) Uani 1 1 d G . .
H8 H 0.1334 0.3279 -0.1080 0.073 Uiso 1 1 calc R . .
C9 C 0.18221(18) 0.1810(5) -0.1391(2) 0.0620(17) Uani 1 1 d G . .
H9 H 0.1729 0.2055 -0.2082 0.074 Uiso 1 1 calc R . .
C10 C 0.21979(18) 0.0709(4) -0.0959(3) 0.0709(19) Uani 1 1 d G . .
H10 H 0.2356 0.0218 -0.1360 0.085 Uiso 1 1 calc R . .
C11 C 0.23373(16) 0.0342(3) 0.0074(4) 0.0687(19) Uani 1 1 d G . .
H11 H 0.2589 -0.0394 0.0363 0.082 Uiso 1 1 calc R . .
C12 C 0.21009(17) 0.1075(4) 0.0674(2) 0.0604(16) Uani 1 1 d G . .
H12 H 0.2194 0.0829 0.1365 0.073 Uiso 1 1 calc R . .
C13 C 0.0074(2) 0.5094(5) -0.0928(4) 0.0363(10) Uani 1 1 d . . .
C14 C 0.0546(2) 0.4995(5) -0.0005(4) 0.0366(10) Uani 1 1 d . . .
H13 H 0.0098(18) 0.515(4) -0.162(4) 0.032(12) Uiso 1 1 d . . .
H14 H 0.088(2) 0.494(5) -0.001(4) 0.056(17) Uiso 1 1 d . . .
C15 C 0.0482(2) 0.4905(5) 0.0932(4) 0.0349(10) Uani 1 1 d . . .
C16 C 0.1004(2) 0.4788(5) 0.1960(4) 0.0402(12) Uani 1 1 d . . .
O1 O 0.14941(15) 0.4810(4) 0.1910(3) 0.0565(10) Uani 1 1 d . . .
O2 O 0.09101(16) 0.4655(4) 0.2763(3) 0.0595(11) Uani 1 1 d . . .
O3 O 0.29359(16) 0.7470(4) 0.2090(3) 0.0676(11) Uani 1 1 d . . .
O4 O 0.17564(16) 0.7256(4) 0.1175(3) 0.0606(11) Uani 1 1 d . . .
O5 O 0.36307(18) 0.7432(4) 0.0957(3) 0.0657(11) Uani 1 1 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
Cr1 C3 2.131(3) 5 ?
Cr1 C3 2.131(3) . yes
Cr1 C4 2.132(3) 5 ?
Cr1 C4 2.132(3) . yes
Cr1 C2 2.135(3) . yes
Cr1 C2 2.135(3) 5 ?
Cr1 C5 2.138(3) . yes
Cr1 C5 2.138(3) 5 ?
Cr1 C1 2.141(3) 5 ?
Cr1 C1 2.141(3) . yes
Cr1 C6 2.143(3) 5 ?
Cr1 C6 2.143(3) . yes
C1 C2 1.3900 . yes
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
Cr2 C7 2.119(3) . yes
Cr2 C7 2.119(3) 7 ?
Cr2 C12 2.118(3) . yes
Cr2 C12 2.118(3) 7 ?
Cr2 C8 2.126(3) 7 ?
Cr2 C8 2.126(3) . yes
Cr2 C11 2.125(3) . yes
Cr2 C11 2.125(3) 7 ?
Cr2 C9 2.132(3) . yes
Cr2 C9 2.132(3) 7 ?
Cr2 C10 2.132(3) . yes
Cr2 C10 2.132(3) 7 ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.376(7) . yes
C13 C15 1.391(6) 5_565 ?
C14 C15 1.380(6) . yes
C15 C13 1.391(6) 5_565 yes
C15 C16 1.526(6) . yes
C16 O2 1.236(6) . yes
C16 O1 1.258(6) . yes
