#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520284.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_1520284
loop_
_publ_author_name
'Fogg, Andrew'
'Nicholls, Jennifer'
'Lamond, Steven J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C4H10La2O14P2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1075
_journal_year                    2009
_chemical_formula_moiety         'C4 H8 La2 O13 P2, H2 O'
_chemical_formula_sum            'C4 H10 La2 O14 P2'
_chemical_formula_weight         621.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.166(2)
_cell_angle_beta                 110.482(2)
_cell_angle_gamma                91.492(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0460(3)
_cell_length_b                   9.0502(3)
_cell_length_c                   9.8341(3)
_cell_measurement_reflns_used    52289
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     708.30(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16163
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    6.248
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0256
_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)+(0.0311P)²+1.9552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                2986
_reflns_number_total             3241
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1075.cif
_cod_data_source_block           2009src1292
_cod_depositor_comments
;
Citation :
Fogg, Andrew and Nicholls, Jennifer and Lamond, Steven J. and 
Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1075)

More at:
http://ecrystals.chem.soton.ac.uk/1075/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520284
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
La2 La 0.36798(2) 0.36501(2) 0.07777(2) 0.00674(7) Uani 1 1 d . . .
La1 La 0.56944(2) 0.21469(2) 0.48077(2) 0.00715(7) Uani 1 1 d . . .
P1 P 0.70806(11) 0.53300(10) 0.46265(10) 0.00752(18) Uani 1 1 d . . .
P2 P 0.57649(11) 0.18935(10) 0.81079(10) 0.00778(18) Uani 1 1 d . . .
C1 C 0.8411(4) 0.5185(4) 0.3585(4) 0.0088(7) Uani 1 1 d . . .
H4A H 0.9426 0.5894 0.4284 0.010(10) Uiso 1 1 calc R . .
H4B H 0.8657 0.4097 0.3311 0.018(12) Uiso 1 1 calc R . .
O2 O 0.5458(3) 0.4327(3) 0.3524(3) 0.0091(5) Uani 1 1 d . . .
O13 O 0.9735(4) 0.9017(3) 0.6763(4) 0.0189(6) Uani 1 1 d . . .
O11 O 0.7121(4) 0.1268(3) 0.2899(3) 0.0148(6) Uani 1 1 d . . .
O1 O 0.7793(3) 0.4566(3) 0.5846(3) 0.0093(5) Uani 1 1 d . . .
O3 O 0.6925(3) 0.7051(3) 0.5271(3) 0.0106(5) Uani 1 1 d . . .
O8 O 0.6378(3) 0.4906(3) 0.1152(3) 0.0103(5) Uani 1 1 d . . .
O6 O 0.4576(3) 0.1879(3) 0.8885(3) 0.0110(5) Uani 1 1 d . . .
O4 O 0.5140(3) 0.0693(3) 0.6443(3) 0.0101(5) Uani 1 1 d . . .
O7 O 0.8588(3) 0.6519(3) 0.1867(3) 0.0147(6) Uani 1 1 d . . .
O5 O 0.6239(3) 0.3463(3) 0.7974(3) 0.0109(5) Uani 1 1 d . . .
C3 C 0.7552(4) 0.1286(4) 0.9219(4) 0.0112(7) Uani 1 1 d . . .
H1A H 0.8390 0.1399 0.8811 0.027(13) Uiso 1 1 calc R . .
H1B H 0.7939 0.2009 1.0303 0.019(12) Uiso 1 1 calc R . .
C2 C 0.7766(4) 0.5589(4) 0.2135(4) 0.0096(7) Uani 1 1 d . . .
C4 C 0.7336(4) -0.0391(4) 0.9202(4) 0.0086(7) Uani 1 1 d . . .
O10 O 0.6227(3) -0.1402(3) 0.8083(3) 0.0129(5) Uani 1 1 d . . .
O9 O 0.8243(3) -0.0773(3) 1.0292(3) 0.0167(6) Uani 1 1 d . . .
O12 O 0.8478(3) 0.1600(4) 0.6229(3) 0.0152(6) Uani 1 1 d . . .
O17 O 0.0992(3) 0.4048(3) 0.1115(3) 0.0175(6) Uani 1 1 d . . .
H13A H 0.875(7) 0.844(6) 0.648(6) 0.028(14) Uiso 1 1 d . . .
H11B H 0.807(9) 0.129(8) 0.309(7) 0.047(19) Uiso 1 1 d . . .
H12A H 0.866(7) 0.065(8) 0.614(7) 0.046(18) Uiso 1 1 d . . .
H11A H 0.667(7) 0.030(7) 0.236(6) 0.030(15) Uiso 1 1 d . . .
H12B H 0.933(8) 0.227(8) 0.675(8) 0.051(19) Uiso 1 1 d . . .
H13B H 1.011(8) 0.915(8) 0.767(8) 0.049(19) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O6 La2 O2 116.16(9) 1_554 .
O6 La2 O5 139.37(8) 1_554 2_666
O2 La2 O5 73.82(8) . 2_666
O6 La2 O8 72.22(8) 1_554 .
O2 La2 O8 71.41(8) . .
O5 La2 O8 74.93(8) 2_666 .
O6 La2 O17 136.51(9) 1_554 .
O2 La2 O17 99.23(9) . .
O5 La2 O17 72.35(9) 2_666 .
O8 La2 O17 147.28(9) . .
O6 La2 O10 86.34(8) 1_554 2_656
O2 La2 O10 64.35(8) . 2_656
O5 La2 O10 129.42(8) 2_666 2_656
O8 La2 O10 114.31(8) . 2_656
O17 La2 O10 87.17(9) . 2_656
O6 La2 O8 74.67(8) 1_554 2_665
O2 La2 O8 129.24(8) . 2_665
O5 La2 O8 70.30(8) 2_666 2_665
O8 La2 O8 65.46(9) . 2_665
O17 La2 O8 102.67(9) . 2_665
O10 La2 O8 160.21(8) 2_656 2_665
O6 La2 O7 77.89(9) 1_554 2_665
O2 La2 O7 165.78(9) . 2_665
O5 La2 O7 94.14(8) 2_666 2_665
O8 La2 O7 113.37(8) . 2_665
O17 La2 O7 69.34(9) . 2_665
O10 La2 O7 121.54(8) 2_656 2_665
O8 La2 O7 49.57(8) 2_665 2_665
O6 La2 O9 74.29(9) 1_554 2_656
O2 La2 O9 111.05(8) . 2_656
O5 La2 O9 142.03(9) 2_666 2_656
O8 La2 O9 143.02(9) . 2_656
O17 La2 O9 69.70(9) . 2_656
O10 La2 O9 47.83(8) 2_656 2_656
O8 La2 O9 119.40(8) 2_665 2_656
O7 La2 O9 73.72(8) 2_665 2_656
O6 La2 C2 73.95(9) 1_554 2_665
O2 La2 C2 152.57(9) . 2_665
O5 La2 C2 82.52(9) 2_666 2_665
O8 La2 C2 89.38(9) . 2_665
O17 La2 C2 86.32(9) . 2_665
O10 La2 C2 143.05(9) 2_656 2_665
O8 La2 C2 25.01(9) 2_665 2_665
O7 La2 C2 24.59(9) 2_665 2_665
O9 La2 C2 96.11(9) 2_656 2_665
O6 La2 C4 77.19(9) 1_554 2_656
O2 La2 C4 88.17(9) . 2_656
O5 La2 C4 143.35(9) 2_666 2_656
O8 La2 C4 129.62(9) . 2_656
O17 La2 C4 79.67(9) . 2_656
O10 La2 C4 24.00(9) 2_656 2_656
O8 La2 C4 140.46(8) 2_665 2_656
O7 La2 C4 97.69(9) 2_665 2_656
O9 La2 C4 24.04(8) 2_656 2_656
C2 La2 C4 119.26(9) 2_665 2_656
O4 La1 O3 99.02(8) 2_656 2_666
O4 La1 O4 63.98(9) 2_656 .
O3 La1 O4 81.19(8) 2_666 .
O4 La1 O1 150.35(8) 2_656 .
O3 La1 O1 110.13(8) 2_666 .
O4 La1 O1 124.65(8) . .
O4 La1 O12 88.24(9) 2_656 .
O3 La1 O12 152.04(9) 2_666 .
O4 La1 O12 77.85(9) . .
O1 La1 O12 68.59(9) . .
O4 La1 O11 74.33(9) 2_656 .
O3 La1 O11 137.11(9) 2_666 .
O4 La1 O11 127.93(9) . .
O1 La1 O11 80.52(9) . .
O12 La1 O11 70.84(9) . .
O4 La1 O10 68.15(8) 2_656 2_656
O3 La1 O10 71.44(9) 2_666 2_656
O4 La1 O10 119.17(8) . 2_656
O1 La1 O10 115.66(8) . 2_656
O12 La1 O10 135.53(9) . 2_656
O11 La1 O10 66.78(9) . 2_656
O4 La1 O2 128.64(8) 2_656 .
O3 La1 O2 77.21(8) 2_666 .
O4 La1 O2 156.45(8) . .
O1 La1 O2 56.56(8) . .
O12 La1 O2 118.81(9) . .
O11 La1 O2 75.25(9) . .
O10 La1 O2 62.12(8) 2_656 .
O4 La1 O5 117.90(8) 2_656 .
O3 La1 O5 78.11(8) 2_666 .
O4 La1 O5 54.20(8) . .
O1 La1 O5 74.76(7) . .
O12 La1 O5 74.67(8) . .
O11 La1 O5 143.00(9) . .
O10 La1 O5 149.55(8) 2_656 .
O2 La1 O5 111.38(7) . .
O4 La1 P1 146.95(6) 2_656 .
O3 La1 P1 95.20(6) 2_666 .
O4 La1 P1 148.27(6) . .
O1 La1 P1 28.07(6) . .
O12 La1 P1 93.00(7) . .
O11 La1 P1 74.94(7) . .
O10 La1 P1 88.69(6) 2_656 .
O2 La1 P1 28.55(6) . .
O5 La1 P1 94.13(5) . .
O4 La1 P2 90.38(6) 2_656 .
O3 La1 P2 80.37(6) 2_666 .
O4 La1 P2 26.81(6) . .
O1 La1 P2 99.46(6) . .
O12 La1 P2 72.57(7) . .
O11 La1 P2 140.54(7) . .
O10 La1 P2 140.57(6) 2_656 .
O2 La1 P2 137.29(6) . .
O5 La1 P2 27.53(5) . .
P1 La1 P2 121.46(2) . .
O4 La1 La1 32.64(6) 2_656 2_656
O3 La1 La1 89.93(6) 2_666 2_656
O4 La1 La1 31.34(6) . 2_656
O1 La1 La1 147.59(5) . 2_656
O12 La1 La1 81.71(7) . 2_656
O11 La1 La1 102.28(7) . 2_656
O10 La1 La1 94.43(6) 2_656 2_656
O2 La1 La1 155.74(6) . 2_656
O5 La1 La1 85.39(5) . 2_656
P1 La1 La1 174.638(19) . 2_656
P2 La1 La1 57.869(16) . 2_656
O3 P1 O1 114.64(14) . .
O3 P1 O2 111.66(15) . .
O1 P1 O2 106.43(14) . .
O3 P1 C1 108.30(16) . .
O1 P1 C1 106.39(15) . .
O2 P1 C1 109.20(16) . .
O3 P1 La1 134.34(11) . .
O1 P1 La1 51.64(10) . .
O2 P1 La1 54.93(10) . .
C1 P1 La1 117.34(12) . .
O6 P2 O5 116.58(15) . .
O6 P2 O4 111.74(15) . .
O5 P2 O4 105.61(14) . .
O6 P2 C3 106.76(16) . .
O5 P2 C3 108.48(16) . .
O4 P2 C3 107.31(16) . .
O6 P2 La1 136.99(11) . .
O5 P2 La1 58.31(10) . .
O4 P2 La1 47.65(9) . .
C3 P2 La1 115.27(13) . .
C2 C1 P1 114.8(3) . .
C2 C1 H4A 108.6 . .
P1 C1 H4A 108.6 . .
C2 C1 H4B 108.6 . .
P1 C1 H4B 108.6 . .
H4A C1 H4B 107.5 . .
P1 O2 La2 137.75(14) . .
P1 O2 La1 96.52(12) . .
La2 O2 La1 118.74(10) . .
H13A O13 H13B 101(6) . .
La1 O11 H11B 128(5) . .
La1 O11 H11A 103(4) . .
H11B O11 H11A 107(6) . .
P1 O1 La1 100.29(12) . .
P1 O3 La1 120.84(14) . 2_666
C2 O8 La2 145.3(2) . .
C2 O8 La2 95.3(2) . 2_665
La2 O8 La2 114.54(9) . 2_665
P2 O6 La2 140.31(15) . 1_556
P2 O4 La1 137.15(14) . 2_656
P2 O4 La1 105.55(12) . .
La1 O4 La1 116.02(9) 2_656 .
C2 O7 La2 94.1(2) . 2_665
P2 O5 La2 139.92(14) . 2_666
P2 O5 La1 94.16(11) . .
La2 O5 La1 121.16(9) 2_666 .
C4 C3 P2 114.9(3) . .
C4 C3 H1A 108.5 . .
P2 C3 H1A 108.5 . .
C4 C3 H1B 108.5 . .
P2 C3 H1B 108.5 . .
H1A C3 H1B 107.5 . .
O7 C2 O8 120.8(3) . .
O7 C2 C1 121.2(3) . .
O8 C2 C1 117.9(3) . .
O7 C2 La2 61.30(19) . 2_665
O8 C2 La2 59.65(18) . 2_665
C1 C2 La2 177.3(3) . 2_665
O9 C4 O10 120.1(3) . .
O9 C4 C3 120.3(3) . .
O10 C4 C3 119.6(3) . .
O9 C4 La2 64.34(19) . 2_656
O10 C4 La2 56.60(18) . 2_656
C3 C4 La2 169.6(3) . 2_656
C4 O10 La2 99.4(2) . 2_656
C4 O10 La1 145.2(2) . 2_656
La2 O10 La1 114.78(10) 2_656 2_656
C4 O9 La2 91.6(2) . 2_656
La1 O12 H12A 121(4) . .
La1 O12 H12B 127(4) . .
H12A O12 H12B 112(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La2 O6 2.440(3) 1_554
La2 O2 2.477(2) .
La2 O5 2.503(2) 2_666
La2 O8 2.520(3) .
La2 O17 2.586(3) .
La2 O10 2.602(3) 2_656
La2 O8 2.607(3) 2_665
La2 O7 2.645(3) 2_665
La2 O9 2.772(3) 2_656
La2 C2 3.008(3) 2_665
La2 C4 3.075(3) 2_656
La1 O4 2.443(2) 2_656
La1 O3 2.479(3) 2_666
La1 O4 2.534(2) .
La1 O1 2.544(3) .
La1 O12 2.563(3) .
La1 O11 2.577(3) .
La1 O10 2.616(3) 2_656
La1 O2 2.630(2) .
La1 O5 2.818(2) .
La1 P1 3.1924(9) .
La1 P2 3.3030(9) .
P1 O3 1.519(3) .
P1 O1 1.527(2) .
P1 O2 1.535(3) .
P1 C1 1.817(4) .
P2 O6 1.523(3) .
P2 O5 1.531(3) .
P2 O4 1.546(3) .
P2 C3 1.815(4) .
C1 C2 1.504(5) .
C1 H4A 0.9900 .
C1 H4B 0.9900 .
O13 H13A 0.92(6) .
O13 H13B 0.80(7) .
O11 H11B 0.81(7) .
O11 H11A 0.87(6) .
O3 La1 2.479(3) 2_666
O8 C2 1.277(4) .
O8 La2 2.607(3) 2_665
O6 La2 2.440(3) 1_556
O4 La1 2.443(2) 2_656
O7 C2 1.255(5) .
O7 La2 2.645(3) 2_665
O5 La2 2.503(2) 2_666
C3 C4 1.520(5) .
C3 H1A 0.9900 .
C3 H1B 0.9900 .
C2 La2 3.008(3) 2_665
C4 O9 1.253(4) .
C4 O10 1.268(4) .
C4 La2 3.075(3) 2_656
O10 La2 2.602(3) 2_656
O10 La1 2.616(3) 2_656
O9 La2 2.772(3) 2_656
O12 H12A 0.87(7) .
O12 H12B 0.85(7) .
