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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100672.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_7100672
loop_
_publ_author_name
'W. Jones'
'Graeme Day'
'W.D.Sam Motherwell'
'Andrew V. Trask'
_publ_section_title
;
Investigating the latent polymorphism of maleic acid
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513442k
_journal_year                    2006
_chemical_formula_moiety         'C4 H4 O4'
_chemical_formula_sum            'C4 H4 O4'
_chemical_formula_weight         116.07
_chemical_name_common            'Maleic Acid'
_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                 124.423(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4749(8)
_cell_length_b                   10.0849(12)
_cell_length_c                   7.5465(7)
_cell_measurement_temperature    180(2)
_cell_volume                     469.26(9)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.643
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100672
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4707(2) 0.34938(15) 0.2506(2) 0.0288(4) Uani 1 1 d . . .
C2 C 0.3080(2) 0.43409(13) 0.2494(2) 0.0299(4) Uani 1 1 d . . .
H2 H 0.3281 0.5271 0.2488 0.036 Uiso 1 1 calc R . .
C3 C 0.1367(2) 0.39621(15) 0.2491(2) 0.0294(3) Uani 1 1 d . . .
H3 H 0.0527 0.4675 0.2476 0.035 Uiso 1 1 calc R . .
C4 C 0.0537(2) 0.26250(15) 0.2507(2) 0.0286(4) Uani 1 1 d . . .
O11 O 0.62132(17) 0.41888(10) 0.25577(18) 0.0380(3) Uani 1 1 d D . .
H11 H 0.720(3) 0.3572(17) 0.253(3) 0.046 Uiso 1 1 d D . .
O12 O 0.46761(17) 0.22795(10) 0.24615(18) 0.0361(3) Uani 1 1 d . . .
O41 O 0.15186(16) 0.15437(10) 0.25322(18) 0.0348(3) Uani 1 1 d D . .
H41 H 0.276(2) 0.1806(17) 0.249(2) 0.042 Uiso 1 1 d D . .
O42 O -0.10909(19) 0.25246(11) 0.2515(2) 0.0390(3) 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
C1 O12 1.2250(18) . ?
C1 O11 1.3074(17) . ?
C1 C2 1.4825(19) . ?
C2 C3 1.335(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.487(2) . ?
C3 H3 0.9500 . ?
C4 O42 1.2248(19) . ?
C4 O41 1.3083(17) . ?
O11 H11 0.975(14) . ?
O41 H41 0.983(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10197150
2 PubChem 444266
