#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100376.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_8100376
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Liu, Xing'
'Zhu, Xiu-Liang'
'Wang, Da-Qi'
_publ_section_title
;
Crystal structure of diaqua-di(2-methoxyacetato)cobalt(II), C₆H₁₄CoO₈
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              313
_journal_page_last               314
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C6 H14 Co1 O8'
_chemical_formula_sum            'C6 H14 Co O8'
_chemical_formula_weight         273.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.15(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.985(1)
_cell_length_b                   10.102(2)
_cell_length_c                   7.132(1)
_cell_measurement_temperature    292(2)
_cell_volume                     499.34(14)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    1.816
_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/n'
_cod_original_formula_sum        'C6 H14 Co1 O8'
_cod_database_code               8100376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.0000 0.0000 0.0000 0.0224(2) Uani 1 2 a d S . .
O1 O 0.2154(2) -0.03391(19) 0.2274(2) 0.0292(4) Uani 1 4 a d . . .
O2 O 0.1918(2) -0.11587(19) -0.1216(2) 0.0301(4) Uani 1 4 a d . . .
O3 O 0.4827(2) -0.20773(18) -0.0846(2) 0.0309(4) Uani 1 4 a d . . .
O4 O 0.1397(3) 0.1702(2) -0.0747(3) 0.0350(5) Uani 1 4 a d D . .
C1 C 0.2384(4) 0.0250(3) 0.4091(4) 0.0342(6) Uani 1 4 a d . . .
H1A H 0.2601 -0.0428 0.5037 0.041 Uiso 1 4 a calc R . .
H1B H 0.1239 0.0736 0.4267 0.041 Uiso 1 4 a calc R . .
H1C H 0.3468 0.0841 0.4199 0.041 Uiso 1 4 a calc R . .
C2 C 0.3767(3) -0.1080(3) 0.1836(3) 0.0261(6) Uani 1 4 a d . . .
H2A H 0.3914 -0.1870 0.2616 0.031 Uiso 1 4 a calc R . .
H2B H 0.4931 -0.0555 0.2100 0.031 Uiso 1 4 a calc R . .
C3 C 0.3474(3) -0.1469(2) -0.0240(3) 0.0232(5) Uani 1 4 a d . . .
H0A H 0.097(4) 0.207(3) -0.173(3) 0.047(10) Uiso 1 4 a d D . .
H0B H 0.2530(19) 0.186(3) -0.042(4) 0.045(9) Uiso 1 4 a 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
Co O2 2.0511(17) . ?
Co O2 2.0511(17) 3 ?
Co O4 2.0791(19) 3 ?
Co O4 2.0791(19) . ?
Co O1 2.0985(16) . ?
Co O1 2.0985(16) 3 ?
O1 C1 1.417(3) . ?
O1 C2 1.419(3) . ?
O2 C3 1.255(3) . ?
O3 C3 1.248(3) . ?
O4 H0A 0.818(10) . ?
O4 H0B 0.812(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344105
