#------------------------------------------------------------------------------
#$Date: 2026-08-01 22:49:11 +0200 (Sat 01 de Aug de 2026) $
#$Revision: 306707 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300745.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_4300745
loop_
_publ_author_name
'SeethaLekshmi, Nanappan'
'Pedireddi, V. R.'
_publ_section_title
;
 First Study of Metal Hybrids of Boronic Acids: Second-Sphere
 Coordination Networks in the Structures of 4-Carboxyphenylboronic
 Acid with Some Transition Metals
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2400
_journal_page_last               2402
_journal_paper_doi               10.1021/ic052100h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         ' [Co (H2 O)6], 4(H2 O), 2(C7 H6 B1 O4)'
_chemical_formula_sum            'C14 H32 B2 Co O18'
_chemical_formula_weight         568.95
_chemical_name_common
;
4-Carboxylato-phenylboronic acid cobalt(II) hexahydrate
;
_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                98.19(7)
_cell_angle_beta                 91.66(8)
_cell_angle_gamma                108.35(7)
_cell_formula_units_Z            1
_cell_length_a                   6.776(3)
_cell_length_b                   9.592(4)
_cell_length_c                   9.786(5)
_cell_measurement_temperature    133(2)
_cell_volume                     595.7(5)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.586
_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               4300745
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.0000 0.01603(15) Uani 1 2 d S . .
O72 O 0.2447(3) 0.45008(17) 0.01536(16) 0.0203(4) Uani 1 1 d . . .
O12 O 0.3353(3) 0.69335(18) -0.68193(18) 0.0187(4) Uani 1 1 d . . .
O71 O 0.3633(2) 0.69845(17) 0.04969(16) 0.0172(4) Uani 1 1 d . . .
O92 O 0.0404(3) -0.1848(2) 0.06004(18) 0.0206(4) Uani 1 1 d . . .
O91 O 0.2882(3) 0.0487(2) -0.0852(2) 0.0228(4) Uani 1 1 d . . .
O11 O 0.2241(3) 0.42943(18) -0.71803(18) 0.0195(4) Uani 1 1 d . . .
O90 O 0.1473(3) 0.1173(2) 0.1942(2) 0.0261(4) Uani 1 1 d . . .
C7 C 0.3007(3) 0.5720(3) -0.0304(2) 0.0154(5) Uani 1 1 d . . .
C5 C 0.3368(4) 0.7021(3) -0.2389(2) 0.0183(5) Uani 1 1 d . . .
C3 C 0.2361(4) 0.4363(3) -0.2751(2) 0.0184(5) Uani 1 1 d . . .
C1 C 0.2777(3) 0.5649(3) -0.4728(2) 0.0157(5) Uani 1 1 d . . .
C6 C 0.3309(4) 0.6989(3) -0.3809(2) 0.0190(5) Uani 1 1 d . . .
C4 C 0.2912(3) 0.5711(2) -0.1844(2) 0.0149(5) Uani 1 1 d . . .
B1 B 0.2779(4) 0.5608(3) -0.6329(3) 0.0150(5) Uani 1 1 d . . .
C2 C 0.2302(4) 0.4349(3) -0.4159(2) 0.0186(5) Uani 1 1 d . . .
O94 O 0.1566(4) 0.9233(2) -0.61660(19) 0.0250(4) Uani 1 1 d . . .
O93 O 0.2644(3) 0.0881(2) -0.3603(2) 0.0259(4) Uani 1 1 d . . .
H3 H 0.200(4) 0.343(3) -0.241(3) 0.021(7) Uiso 1 1 d . . .
H922 H -0.049(5) -0.264(3) 0.043(3) 0.022(8) Uiso 1 1 d . . .
H5 H 0.378(4) 0.797(3) -0.180(3) 0.024(7) Uiso 1 1 d . . .
H6 H 0.364(4) 0.785(3) -0.418(3) 0.019(7) Uiso 1 1 d . . .
H942 H 0.033(6) 0.899(4) -0.625(4) 0.044(11) Uiso 1 1 d . . .
H2 H 0.193(4) 0.344(3) -0.477(3) 0.025(7) Uiso 1 1 d . . .
H941 H 0.204(5) 0.865(4) -0.634(4) 0.046(12) Uiso 1 1 d . . .
H932 H 0.355(5) 0.148(4) -0.365(3) 0.026(9) Uiso 1 1 d . . .
H921 H 0.150(6) -0.211(4) 0.050(4) 0.048(10) Uiso 1 1 d . . .
H11 H 0.229(5) 0.434(3) -0.804(3) 0.040(9) Uiso 1 1 d . . .
H912 H 0.390(6) 0.130(4) -0.063(4) 0.059(11) Uiso 1 1 d . . .
H902 H 0.180(5) 0.209(4) 0.230(3) 0.044(10) Uiso 1 1 d . . .
H901 H 0.176(5) 0.073(3) 0.249(3) 0.029(9) Uiso 1 1 d . . .
H911 H 0.274(5) 0.046(4) -0.169(4) 0.046(10) Uiso 1 1 d . . .
H12 H 0.333(5) 0.684(4) -0.768(4) 0.055(11) Uiso 1 1 d . . .
H931 H 0.242(8) 0.027(6) -0.449(6) 0.110(17) Uiso 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
Co1 O92 2.0384(19) 2 ?
Co1 O92 2.0384(19) . ?
Co1 O91 2.0875(19) . ?
Co1 O91 2.0875(19) 2 ?
Co1 O90 2.109(2) 2 ?
Co1 O90 2.109(2) . ?
O72 C7 1.261(3) . ?
O12 B1 1.368(3) . ?
O71 C7 1.285(3) . ?
O11 B1 1.345(3) . ?
C7 C4 1.506(3) . ?
C5 C4 1.384(3) . ?
C5 C6 1.385(3) . ?
C3 C2 1.376(3) . ?
C3 C4 1.396(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.396(3) . ?
C1 B1 1.562(3) . ?
