#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010014
loop_
_publ_author_name
'Sekine, Akiko'
'Otsuka, Takuhiro'
'Ohashi, Yuji'
'Kaizu, Yokou'
_publ_section_title
;
 Lithium tris(oxalato-O,O')chromate(III) hexahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1399
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270194004282
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H12 Cr Li3 O18 '
_chemical_formula_sum            'C6 H12 Cr Li3 O18'
_chemical_formula_weight         444.969
_chemical_name_common            '3Li + , [Cr (C2 O4)3] -3 , 6H2 O1'
_chemical_name_systematic
;
 ?
;
_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                104.860(10)
_cell_angle_beta                 109.440(10)
_cell_angle_gamma                91.790(10)
_cell_formula_units_Z            2
_cell_length_a                   9.321(2)
_cell_length_b                   11.947(2)
_cell_length_c                   8.066(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      15.04
_cell_measurement_theta_min      14.87
_cell_volume                     812.0(3)
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1989a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      296.15
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710690
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3969
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.82
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3399
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          3399
_reflns_number_total             3739
_reflns_observed_criterion       refl_observed_if_I>_3.0_sigma(I)
_cod_data_source_file            as1109.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        811.9(3)
_cod_database_code               2010014
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_type_symbol
Cr 0.66754(3) 0.28763(2) 0.29828(4) 0.0175 Uani d ? 1.0000 Cr
O1 0.48950(10) 0.27350(10) 0.0732(2) 0.0228 Uani d ? 1.0000 O
O2 0.51320(10) 0.21460(10) 0.3704(2) 0.0233 Uani d ? 1.0000 O
O3 0.81490(10) 0.34320(10) 0.1985(2) 0.0235 Uani d ? 1.0000 O
O4 0.72530(10) 0.13280(10) 0.1982(2) 0.0232 Uani d ? 1.0000 O
O5 0.64340(10) 0.44760(10) 0.4198(2) 0.0241 Uani d ? 1.0000 O
O6 0.83330(10) 0.30510(10) 0.5372(2) 0.0260 Uani d ? 1.0000 O
O7 0.24020(10) 0.20420(10) -0.0532(2) 0.0280 Uani d ? 1.0000 O
O8 0.2656(2) 0.14010(10) 0.2568(2) 0.0277 Uani d ? 1.0000 O
O9 0.98200(10) 0.27420(10) 0.0651(2) 0.0263 Uani d ? 1.0000 O
O10 0.9001(2) 0.05860(10) 0.0808(2) 0.0285 Uani d ? 1.0000 O
O11 0.7295(2) 0.57880(10) 0.6969(2) 0.0326 Uani d ? 1.0000 O
O12 0.9318(2) 0.43140(10) 0.8170(2) 0.0321 Uani d ? 1.0000 O
Ow1 0.0947(2) -0.08310(10) 0.2890(2) 0.0376 Uani d ? 1.0000 O
Ow2 0.3591(2) 0.0348(2) 0.6283(3) 0.0501 Uani d ? 1.0000 O
Ow3 1.2602(2) 0.45790(10) -0.0621(2) 0.0389 Uani d ? 1.0000 O
Ow4 0.6322(2) 0.1801(2) 0.7288(2) 0.0475 Uani d ? 1.0000 O
Ow5 0.4983(2) 0.3923(2) 0.7759(3) 0.0508 Uani d ? 1.0000 O
Ow6 0.1135(2) 0.1890(2) 0.5735(2) 0.0476 Uani d ? 1.0000 O
C1 0.3649(2) 0.22520(10) 0.0726(2) 0.0191 Uani d ? 1.0000 C
C2 0.3784(2) 0.18940(10) 0.2477(2) 0.0196 Uani d ? 1.0000 C
C3 0.8838(2) 0.2628(2) 0.1304(2) 0.0197 Uani d ? 1.0000 C
C4 0.8334(2) 0.13910(10) 0.1351(2) 0.0199 Uani d ? 1.0000 C
C5 0.7289(2) 0.4858(2) 0.5899(2) 0.0216 Uani d ? 1.0000 C
C6 0.8424(2) 0.4013(2) 0.6580(2) 0.0222 Uani d ? 1.0000 C
Li1 1.0705(4) 0.1122(3) -0.0148(5) 0.0298 Uani d ? 1.0000 Li
Li2 1.1061(4) 0.4032(3) 0.0376(5) 0.0322 Uani d ? 1.0000 Li
Li3 0.2077(5) 0.0767(3) 0.4282(5) 0.0375 Uani d ? 1.0000 Li
H11 0.0398 -0.1157 0.3428 0.0507 Uiso d ? 1.0000 H
H12 0.1661 -0.1318 0.2817 0.0507 Uiso d ? 1.0000 H
H21 0.3369 -0.0150 0.7021 0.0603 Uiso d ? 1.0000 H
H22 0.4500 0.0789 0.7001 0.0603 Uiso d ? 1.0000 H
H31 1.2253 0.5051 -0.1200 0.0474 Uiso d ? 1.0000 H
H32 1.3329 0.5028 0.0342 0.0474 Uiso d ? 1.0000 H
H41 0.5973 0.2617 0.7654 0.0578 Uiso d ? 1.0000 H
H42 0.5971 0.1682 0.6027 0.0578 Uiso d ? 1.0000 H
H51 0.4614 0.4383 0.7090 0.0607 Uiso d ? 1.0000 H
H52 0.4326 0.3905 0.8246 0.0607 Uiso d ? 1.0000 H
H61 0.1311 0.2592 0.5437 0.0577 Uiso d ? 1.0000 H
H62 0.1726 0.2192 0.6975 0.0577 Uiso d ? 1.0000 H
loop_
_atom_type_symbol
_atom_type_scat_source
C International_Tables_Vol_IV
O International_Tables_Vol_IV
H International_Tables_Vol_IV
Cr International_Tables_Vol_IV
Li International_Tables_Vol_IV
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 -1
0 -2 1
0 -2 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cr O2 ? ? 82.68(6) yes
O1 Cr O3 ? ? 93.37(6) ?
O1 Cr O4 ? ? 93.30(5) ?
O1 Cr O5 ? ? 94.32(5) ?
O1 Cr O6 ? ? 174.70(6) ?
O2 Cr O3 ? ? 172.72(5) ?
O2 Cr O4 ? ? 91.36(6) ?
O2 Cr O5 ? ? 93.65(6) ?
O2 Cr O6 ? ? 93.06(6) ?
O3 Cr O4 ? ? 82.74(6) yes
O3 Cr O5 ? ? 92.74(6) ?
O3 Cr O6 ? ? 91.20(6) ?
O4 Cr O5 ? ? 171.35(5) ?
O4 Cr O6 ? ? 89.94(5) ?
O5 Cr O6 ? ? 82.77(5) yes
Cr O1 C1 ? ? 113.95(12) ?
Cr O2 C2 ? ? 114.17(13) ?
Cr O3 C3 ? ? 113.99(12) ?
Cr O4 C4 ? ? 113.35(11) ?
Cr O5 C5 ? ? 114.46(12) ?
Cr O6 C6 ? ? 113.57(11) ?
C1 O7 Li1 ? 1_455 115.10(17) ?
C2 O8 Li1 ? 1_455 107.98(16) ?
C2 O8 Li3 ? ? 139.22(15) ?
Li1 O8 Li3 1_455 ? 112.77(16) ?
C3 O9 Li1 ? ? 112.03(17) ?
C3 O9 Li2 ? ? 138.46(16) ?
Li1 O9 Li2 ? ? 108.94(17) ?
C4 O10 Li1 ? ? 112.91(16) ?
C6 O12 Li2 ? 1_556 152.51(16) ?
Li3 Ow1 H11 ? ? 116.62(18) ?
Li3 Ow1 H12 ? ? 106.97(16) ?
Li3 Ow1 Li1 ? 2_655 119.50(18) ?
H11 Ow1 H12 ? ? 103.24(18) ?
H11 Ow1 Li1 ? 2_655 101.61(15) ?
H12 Ow1 Li1 ? 2_655 107.50(15) ?
Li3 Ow2 H21 ? ? 125.81(19) ?
Li3 Ow2 H22 ? ? 124.1(2) ?
H21 Ow2 H22 ? ? 105.61(18) ?
Li2 Ow3 H31 ? ? 110.52(18) ?
Li2 Ow3 H32 ? ? 104.73(18) ?
H31 Ow3 H32 ? ? 101.63(17) ?
H41 Ow4 H42 ? ? 98.09(17) ?
H51 Ow5 H52 ? ? 100.1(2) ?
Li3 Ow6 H61 ? ? 102.6(2) ?
Li3 Ow6 H62 ? ? 115.22(18) ?
H61 Ow6 H62 ? ? 94.35(15) ?
O1 C1 O7 ? ? 126.08(19) ?
O1 C1 C2 ? ? 114.99(13) ?
O7 C1 C2 ? ? 118.92(17) ?
O2 C2 O8 ? ? 126.53(19) ?
O2 C2 C1 ? ? 114.17(17) ?
O8 C2 C1 ? ? 119.29(14) ?
O3 C3 O9 ? ? 127.07(18) ?
O3 C3 C4 ? ? 114.42(17) ?
O9 C3 C4 ? ? 118.51(16) ?
O4 C4 O10 ? ? 126.82(18) ?
O4 C4 C3 ? ? 115.12(15) ?
O10 C4 C3 ? ? 118.06(18) ?
O5 C5 O11 ? ? 127.07(17) ?
O5 C5 C6 ? ? 113.92(14) ?
O11 C5 C6 ? ? 119.00(15) ?
O6 C6 O12 ? ? 126.29(17) ?
O6 C6 C5 ? ? 114.96(14) ?
O12 C6 C5 ? ? 118.74(15) ?
O9 Li1 O10 ? ? 78.39(15) ?
O9 Li1 Ow1 ? 2_655 88.35(14) ?
O10 Li1 Ow1 ? 2_655 91.88(14) ?
O9 Li2 Ow3 ? ? 150.3(2) ?
O8 Li3 Ow1 ? ? 107.12(19) ?
O8 Li3 Ow2 ? ? 122.0(2) ?
O8 Li3 Ow6 ? ? 112.1(2) ?
Ow1 Li3 Ow2 ? ? 97.9(2) ?
Ow1 Li3 Ow6 ? ? 119.1(2) ?
Ow2 Li3 Ow6 ? ? 98.64(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr O1 ? ? 1.9750(10) yes
Cr O2 ? ? 1.977(2) yes
Cr O3 ? ? 1.982(2) yes
Cr O4 ? ? 1.9870(10) yes
Cr O5 ? ? 1.9690(10) yes
Cr O6 ? ? 1.9840(10) yes
O1 C1 ? ? 1.278(2) yes
O2 C2 ? ? 1.282(2) yes
O3 C3 ? ? 1.280(2) yes
O4 C4 ? ? 1.279(3) yes
O5 C5 ? ? 1.286(2) yes
O6 C6 ? ? 1.282(2) yes
O7 C1 ? ? 1.229(2) yes
O7 Li1 ? 1_455 2.048(4) ?
O8 C2 ? ? 1.222(2) yes
O8 Li1 ? 1_455 2.270(3) ?
O8 Li3 ? ? 1.946(5) no
O9 C3 ? ? 1.218(3) yes
O9 Li1 ? ? 2.158(4) ?
O9 Li2 ? ? 1.999(4) ?
O10 C4 ? ? 1.227(2) yes
O10 Li1 ? ? 2.129(5) ?
O11 C5 ? ? 1.218(2) yes
O12 C6 ? ? 1.225(2) yes
O12 Li2 ? 1_556 2.083(4) ?
Ow1 Li3 ? ? 2.000(4) ?
Ow1 H11 ? ? 0.908(2) ?
Ow1 H12 ? ? 0.904(2) ?
Ow1 Li1 ? 2_655 2.165(4) ?
Ow2 Li3 ? ? 1.946(4) ?
Ow2 H21 ? ? 1.004(2) ?
Ow2 H22 ? ? 0.906(2) ?
Ow3 Li2 ? ? 2.029(5) ?
Ow3 H31 ? ? 0.829(2) ?
Ow3 H152 ? ? 0.8740(10) ?
Ow4 H161 ? ? 1.039(2) ?
Ow4 H42 ? ? 0.930(2) ?
Ow5 H51 ? ? 0.867(2) ?
Ow5 H52 ? ? 0.833(2) ?
Ow6 Li3 ? ? 1.974(5) ?
Ow6 H61 ? ? 0.954(2) ?
Ow6 H62 ? ? 0.932(2) ?
C1 C2 ? ? 1.545(3) yes
C3 C4 ? ? 1.550(3) yes
C5 C6 ? ? 1.551(3) yes
Li1 Ow1 ? 2_655 2.165(4) ?
O10 Li1 . 2_755 2.024(4) no
O11 Li2 . 2_766 2.131(4) no
O12 Li2 . 2_766 2.129(4) no
