#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/63/1516386.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_1516386
loop_
_publ_author_name
'Martínez Casado, F J'
'Ramos Riesco, M.'
'García Pérez, M V'
'Redondo, M. I.'
'López-Andrés, S'
'Rodríguez Cheda, J A'
_publ_section_title
;
 Structural and thermodynamic study on short metal alkanoates: lithium
 propanoate and pentanoate.
;
_journal_issue                   39
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              12896
_journal_page_last               12902
_journal_paper_doi               10.1021/jp9047715
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         (Li+),(C3H5O2-)
_chemical_formula_sum            'C3 H5 Li O2'
_chemical_formula_weight         80.01
_chemical_melting_point          606.4
_chemical_name_common            'Lithium Propionate'
_chemical_name_systematic
;
 Lithium Propanoate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6090(19)
_cell_length_b                   4.9410(10)
_cell_length_c                   8.6480(17)
_cell_measurement_temperature    100(2)
_cell_volume                     409.03(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'CCD Server Software Huber'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.77
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75140
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            831
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+0.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                810
_reflns_number_total             831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp9047715_si_001.cif
_cod_data_source_block           LiC3_100k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1516386
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
H2A H 0.3150(15) 0.164(3) 0.4744(17) 0.036(4) Uani 1 1 d
H3C H 0.4384(15) -0.046(3) 0.6905(18) 0.048(5) Uani 1 1 d
H3B H 0.3214(15) -0.270(3) 0.693(2) 0.045(4) Uani 1 1 d
H2B H 0.2217(15) 0.159(3) 0.6112(19) 0.046(4) Uani 1 1 d
H3A H 0.4139(15) -0.269(3) 0.5512(16) 0.046(4) Uani 1 1 d
O2 O 0.08754(7) 0.04695(13) 0.33113(7) 0.0197(3) Uani 1 1 d
O1 O 0.11549(6) -0.33071(13) 0.46971(7) 0.0193(3) Uani 1 1 d
C1 C 0.14842(9) -0.09123(19) 0.44058(9) 0.0168(3) Uani 1 1 d
C2 C 0.26515(11) 0.0438(2) 0.54119(12) 0.0240(3) Uani 1 1 d
C3 C 0.36640(12) -0.1502(3) 0.62789(14) 0.0301(3) Uani 1 1 d
Li1 Li -0.00481(17) -0.0998(3) 0.14477(18) 0.0209(4) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
H2A 0.037(8) 0.030(9) 0.035(8) 0.014(7) -0.023(7) -0.013(7)
H3C 0.039(9) 0.043(10) 0.056(11) 0.011(8) -0.037(9) -0.013(8)
H3B 0.030(8) 0.055(11) 0.047(10) 0.012(9) -0.011(7) -0.001(8)
H2B 0.034(9) 0.042(10) 0.055(11) -0.031(9) -0.028(8) 0.007(7)
H3A 0.055(10) 0.054(11) 0.030(9) -0.010(8) 0.004(8) 0.031(9)
O2 0.0319(4) 0.0164(4) 0.0106(4) 0.0000(2) -0.0002(3) 0.0016(2)
O1 0.0292(4) 0.0159(4) 0.0127(4) 0.0009(2) 0.0016(3) -0.0016(2)
C1 0.0246(5) 0.0165(5) 0.0098(4) -0.0008(3) 0.0044(3) 0.0010(3)
C2 0.0297(6) 0.0196(6) 0.0219(5) -0.0010(4) -0.0034(4) -0.0022(4)
C3 0.0299(6) 0.0313(6) 0.0277(6) 0.0060(5) -0.0063(5) -0.0034(5)
Li1 0.0337(9) 0.0167(8) 0.0121(7) 0.0001(5) 0.0009(6) 0.0007(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O2 Li1 125.08(8) . .
C1 O2 Li1 124.89(7) . 2
Li1 O2 Li1 105.51(6) . 2
C1 O1 Li1 133.31(7) . 2_545
C1 O1 Li1 118.87(7) . 4_556
Li1 O1 Li1 86.63(7) 2_545 4_556
O1 C1 O2 123.30(8) . .
O1 C1 C2 119.15(8) . .
O2 C1 C2 117.55(9) . .
C1 C2 C3 114.65(9) . .
O2 Li1 O1 111.53(8) . 2
O2 Li1 O2 114.55(8) . 2_545
O1 Li1 O2 117.70(9) 2 2_545
O2 Li1 O1 116.34(9) . 4
O1 Li1 O1 93.37(7) 2 4
O2 Li1 O1 101.25(7) 2_545 4
O2 Li1 Li1 126.30(11) . 3
O1 Li1 Li1 48.08(5) 2 3
O2 Li1 Li1 118.45(10) 2_545 3
O1 Li1 Li1 45.29(5) 4 3
O2 Li1 Li1 37.51(5) . 2
O1 Li1 Li1 74.64(5) 2 2
O2 Li1 Li1 130.84(10) 2_545 2
O1 Li1 Li1 126.48(9) 4 2
Li1 Li1 Li1 104.75(7) 3 2
O2 Li1 Li1 79.48(8) . 2_545
O1 Li1 Li1 148.21(11) 2 2_545
O2 Li1 Li1 36.98(3) 2_545 2_545
O1 Li1 Li1 108.63(7) 4 2_545
Li1 Li1 Li1 147.48(9) 3 2_545
Li1 Li1 Li1 107.41(9) 2 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.2680(11) .
O2 Li1 1.9135(18) .
O2 Li1 1.9368(18) 2
O1 C1 1.2561(12) .
O1 Li1 1.9224(18) 2_545
O1 Li1 2.0126(18) 4_556
C1 C2 1.5133(13) .
C2 C3 1.5168(15) .
Li1 O1 1.9224(18) 2
Li1 O2 1.9368(18) 2_545
Li1 O1 2.0126(18) 4
Li1 Li1 2.700(3) 3
Li1 Li1 3.0651(19) 2
Li1 Li1 3.0651(19) 2_545
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 23689528
