#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/63/1516388.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_1516388
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                 95.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6460(19)
_cell_length_b                   4.9320(10)
_cell_length_c                   8.6980(17)
_cell_measurement_temperature    160(2)
_cell_volume                     411.99(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      160(2)
_diffrn_detector_area_resol_mean 9.77
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_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     0.97860
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            330
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.85
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+0.1967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                323
_reflns_number_total             330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp9047715_si_001.cif
_cod_data_source_block           LiC3_160K
_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               1516388
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
O1 O 0.88632(14) 0.1718(3) 0.52963(15) 0.0245(7) Uani 1 1 d .
O2 O 0.91262(15) 0.5466(3) 0.66924(16) 0.0250(7) Uani 1 1 d .
C1 C 0.8519(2) 0.4104(5) 0.5595(2) 0.0208(8) Uani 1 1 d .
C2 C 0.7353(2) 0.5427(5) 0.4612(3) 0.0318(8) Uani 1 1 d .
H2A H 0.6811 0.6545 0.5287 0.038 Uiso 1 1 calc R
H2B H 0.7760 0.6669 0.3881 0.038 Uiso 1 1 calc R
C3 C 0.6369(3) 0.3537(5) 0.3703(3) 0.0465(9) Uani 1 1 d .
H3A H 0.5647 0.4592 0.3102 0.070 Uiso 1 1 calc R
H3B H 0.5934 0.2328 0.4412 0.070 Uiso 1 1 calc R
H3C H 0.6885 0.2456 0.3001 0.070 Uiso 1 1 calc R
Li1 Li 0.9959(4) -0.1000(7) 0.6450(4) 0.0271(11) 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
O1 0.0305(12) 0.0162(12) 0.0265(11) -0.0008(7) 0.0009(8) 0.0030(7)
O2 0.0344(12) 0.0178(11) 0.0218(10) -0.0005(8) -0.0023(8) -0.0021(7)
C1 0.0228(16) 0.0178(17) 0.0224(15) 0.0028(12) 0.0060(13) -0.0029(12)
C2 0.0286(17) 0.0257(15) 0.0394(15) 0.0006(12) -0.0056(13) 0.0039(12)
C3 0.0356(18) 0.0465(18) 0.0539(17) -0.0087(14) -0.0142(14) 0.0103(13)
Li1 0.034(2) 0.021(2) 0.026(2) 0.0006(16) 0.0000(19) 0.0009(18)
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 O1 Li1 133.30(18) . .
C1 O1 Li1 119.97(16) . 3_756
Li1 O1 Li1 87.13(16) . 3_756
C1 O2 Li1 125.60(17) . 2_756
C1 O2 Li1 124.21(16) . 1_565
Li1 O2 Li1 105.61(13) 2_756 1_565
O1 C1 O2 122.7(2) . .
O1 C1 C2 119.3(2) . .
O2 C1 C2 118.0(2) . .
C3 C2 C1 115.7(2) . .
O2 Li1 O1 111.37(19) 2_746 .
O2 Li1 O2 114.32(18) 2_746 1_545
O1 Li1 O2 118.0(2) . 1_545
O2 Li1 O1 117.2(2) 2_746 3_756
O1 Li1 O1 92.87(16) . 3_756
O2 Li1 O1 101.13(17) 1_545 3_756
O2 Li1 Li1 126.6(2) 2_746 3_756
O1 Li1 Li1 47.69(12) . 3_756
O2 Li1 Li1 118.4(2) 1_545 3_756
O1 Li1 Li1 45.18(11) 3_756 3_756
O2 Li1 Li1 37.53(12) 2_746 2_756
O1 Li1 Li1 74.54(10) . 2_756
O2 Li1 Li1 130.3(2) 1_545 2_756
O1 Li1 Li1 127.34(19) 3_756 2_756
Li1 Li1 Li1 105.06(15) 3_756 2_756
O2 Li1 Li1 79.41(19) 2_746 2_746
O1 Li1 Li1 148.3(2) . 2_746
O2 Li1 Li1 36.86(6) 1_545 2_746
O1 Li1 Li1 108.87(16) 3_756 2_746
Li1 Li1 Li1 147.6(2) 3_756 2_746
Li1 Li1 Li1 107.1(2) 2_756 2_746
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.257(3) .
O1 Li1 1.929(4) .
O1 Li1 2.011(4) 3_756
O2 C1 1.265(3) .
O2 Li1 1.909(4) 2_756
O2 Li1 1.939(4) 1_565
C1 C2 1.497(3) .
C2 C3 1.502(3) .
Li1 O2 1.909(4) 2_746
Li1 O2 1.939(4) 1_545
Li1 O1 2.011(4) 3_756
Li1 Li1 2.716(7) 3_756
Li1 Li1 3.065(4) 2_756
Li1 Li1 3.065(4) 2_746
