#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100460.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_8100460
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Qu, Yang'
'You, Zhou-Lu'
'Tan, Min-Yu'
'Liu, Wei-Sheng'
'Ma, Ji-Long'
_publ_section_title
;
Crystal structure of trans-diaqua-bis(salicylaldehydato-O,O')chromium
(III) chloride, [Cr(C₇H₅O₂)₂(H₂O)₂]Cl
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_page_last               520
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C14 H14 Cr O6, Cl'
_chemical_formula_sum            'C14 H14 Cl Cr O6'
_chemical_formula_weight         365.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.998(8)
_cell_length_b                   18.68(4)
_cell_length_c                   4.945(10)
_cell_measurement_temperature    298
_cell_volume                     799(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.519
_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      'P 21/c'
_cod_original_formula_sum        'C14 H14 Cl1 Cr1 O6'
_cod_database_code               8100460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.5000 0.0000 0.0357(5) Uani 1 2 d d S . .
Cl1 Cl 0.4121(4) 0.79183(15) 0.1657(5) 0.0690(9) Uani 0.50 4 e d P . .
O1 O 0.4579(4) 0.41013(18) -0.2112(6) 0.0446(9) Uani 1 4 e d . . .
O2 O 0.3268(4) 0.48505(18) 0.1648(7) 0.0428(9) Uani 1 4 e d . . .
O3 O 0.6390(4) 0.44847(18) 0.3268(7) 0.0448(9) Uani 1 4 e d D . .
C1 C 0.3441(7) 0.3699(3) -0.2259(10) 0.0510(13) Uani 1 4 e d . . .
H1 H 0.3389 0.3288 -0.3342 0.061 Uiso 1 4 e calc R . .
C2 C 0.2210(6) 0.3796(3) -0.0962(10) 0.0462(13) Uani 1 4 e d . . .
C3 C 0.2186(5) 0.4372(3) 0.0951(10) 0.0445(12) Uani 1 4 e d . . .
C4 C 0.0900(6) 0.4392(3) 0.2133(11) 0.0538(13) Uani 1 4 e d . . .
H4 H 0.0868 0.4750 0.3425 0.065 Uiso 1 4 e calc R . .
C5 C -0.0274(7) 0.3910(4) 0.1440(14) 0.0671(17) Uani 1 4 e d . . .
H5 H -0.1089 0.3944 0.2252 0.081 Uiso 1 4 e calc R . .
C6 C -0.0264(7) 0.3347(4) -0.0538(15) 0.076(2) Uani 1 4 e d . . .
H6 H -0.1075 0.3021 -0.1054 0.091 Uiso 1 4 e calc R . .
C7 C 0.0978(7) 0.3302(3) -0.1646(14) 0.0688(17) Uani 1 4 e d . . .
H7 H 0.1006 0.2933 -0.2892 0.083 Uiso 1 4 e calc R . .
H2 H 0.614(6) 0.4031(9) 0.330(9) 0.046(14) Uiso 1 4 e d D . .
H3 H 0.649(7) 0.466(2) 0.497(5) 0.065(18) Uiso 1 4 e d 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 O1 1.959(4) 3_665 ?
Cr1 O1 1.959(4) . ?
Cr1 O2 1.967(4) 3_665 ?
Cr1 O2 1.967(4) . ?
Cr1 O3 1.998(4) . ?
Cr1 O3 1.998(4) 3_665 ?
O1 C1 1.256(6) . ?
O2 C3 1.297(6) . ?
C1 C2 1.436(8) . ?
C2 C7 1.411(8) . ?
C2 C3 1.437(8) . ?
C3 C4 1.433(8) . ?
C4 C5 1.360(8) . ?
C5 C6 1.438(11) . ?
C6 C7 1.376(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206126
