#------------------------------------------------------------------------------
#$Date: 2026-08-01 22:49:11 +0200 (Sat 01 de Aug de 2026) $
#$Revision: 306707 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300746.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_4300746
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         '[Mn (H2 O)6], 4(H2 O), 2(C7 H6 B1 O4)'
_chemical_formula_sum            'C14 H32 B2 Mn O18'
_chemical_formula_weight         564.96
_chemical_name_common
;
4-Carboxylato-phenylboronic acid manganese(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                98.33(5)
_cell_angle_beta                 92.21(5)
_cell_angle_gamma                108.22(5)
_cell_formula_units_Z            1
_cell_length_a                   6.862(2)
_cell_length_b                   9.705(3)
_cell_length_c                   9.806(3)
_cell_measurement_temperature    133(2)
_cell_volume                     611.3(3)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.535
_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               4300746
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
Mn1 Mn 0.0000 0.0000 0.0000 0.02125(12) Uani 1 2 d S . .
O90 O 0.1419(2) 0.12008(15) 0.20487(13) 0.0341(3) Uani 1 1 d . . .
O91 O 0.29698(19) 0.05369(14) -0.08753(14) 0.0291(3) Uani 1 1 d . . .
O92 O 0.0422(2) -0.19113(13) 0.06159(12) 0.0265(3) Uani 1 1 d . . .
H921 H 0.140(4) -0.214(2) 0.051(2) 0.041(6) Uiso 1 1 d . . .
H922 H -0.055(3) -0.274(2) 0.047(2) 0.031(5) Uiso 1 1 d . . .
H931 H 0.249(4) 0.037(3) -0.433(3) 0.065(8) Uiso 1 1 d . . .
H932 H 0.354(4) 0.155(3) -0.368(2) 0.045(7) Uiso 1 1 d . . .
H941 H 0.044(4) 0.894(3) -0.629(3) 0.054(9) Uiso 1 1 d . . .
H942 H 0.211(4) 0.862(3) -0.638(3) 0.069(9) Uiso 1 1 d . . .
O93 O 0.2667(2) 0.09267(17) -0.36164(14) 0.0332(3) Uani 1 1 d . . .
O94 O 0.1544(3) 0.92053(14) -0.61396(13) 0.0327(3) Uani 1 1 d . . .
C1 C 0.2782(2) 0.56464(16) -0.47171(14) 0.0196(3) Uani 1 1 d . . .
C2 C 0.2331(2) 0.43560(17) -0.41574(16) 0.0231(3) Uani 1 1 d . . .
C3 C 0.2405(2) 0.43758(17) -0.27425(15) 0.0218(3) Uani 1 1 d . . .
C4 C 0.2925(2) 0.57004(16) -0.18358(14) 0.0186(3) Uani 1 1 d . . .
C5 C 0.3354(2) 0.70008(17) -0.23685(16) 0.0227(3) Uani 1 1 d . . .
C6 C 0.3287(3) 0.69685(17) -0.37888(16) 0.0236(3) Uani 1 1 d . . .
C7 C 0.3013(2) 0.57109(16) -0.02946(14) 0.0184(3) Uani 1 1 d . . .
B1 B 0.2776(2) 0.56071(18) -0.63215(17) 0.0193(3) Uani 1 1 d . . .
O11 O 0.22578(17) 0.43021(12) -0.71758(12) 0.0242(2) Uani 1 1 d . . .
O12 O 0.33338(17) 0.69159(12) -0.68044(12) 0.0235(2) Uani 1 1 d . . .
O71 O 0.24716(17) 0.45055(11) 0.01491(10) 0.0250(3) Uani 1 1 d . . .
O72 O 0.36183(16) 0.69520(11) 0.05076(10) 0.0209(2) Uani 1 1 d . . .
H11 H 0.230(4) 0.438(2) -0.799(3) 0.056(7) Uiso 1 1 d . . .
H12 H 0.336(3) 0.686(2) -0.761(3) 0.046(6) Uiso 1 1 d . . .
H2 H 0.192(3) 0.341(2) -0.476(2) 0.031(5) Uiso 1 1 d . . .
H3 H 0.216(3) 0.3506(19) -0.2402(18) 0.021(4) Uiso 1 1 d . . .
H5 H 0.374(3) 0.794(2) -0.1773(19) 0.024(4) Uiso 1 1 d . . .
H6 H 0.363(3) 0.786(2) -0.416(2) 0.029(5) Uiso 1 1 d . . .
H901 H 0.183(3) 0.079(3) 0.264(3) 0.047(6) Uiso 1 1 d . . .
H902 H 0.176(4) 0.207(3) 0.240(3) 0.053(7) Uiso 1 1 d . . .
H911 H 0.399(5) 0.128(3) -0.063(3) 0.080(9) Uiso 1 1 d . . .
H912 H 0.282(3) 0.057(2) -0.173(3) 0.051(7) 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
Mn1 O92 2.1300(13) 2 ?
Mn1 O92 2.1300(13) . ?
Mn1 O91 2.1821(13) 2 ?
Mn1 O91 2.1821(13) . ?
Mn1 O90 2.1917(14) . ?
Mn1 O90 2.1917(14) 2 ?
C1 C2 1.391(2) . ?
C1 C6 1.398(2) . ?
C1 B1 1.568(2) . ?
C2 C3 1.383(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.387(2) . ?
C4 C7 1.509(2) . ?
C5 C6 1.387(2) . ?
C7 O71 1.2585(17) . ?
C7 O72 1.2765(18) . ?
B1 O11 1.349(2) . ?
B1 O12 1.367(2) . ?
