#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520288.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_1520288
loop_
_publ_author_name
'Fogg, Andrew'
'Nicholls, Jennifer'
'Tizzard, Graham J.'
'Hursthouse, Michael B.'
'Lamond, Steven J.'
_publ_section_title
;
 C4 H11 Nd2 O14 P2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1230
_journal_year                    2009
_chemical_formula_moiety         'C4 H9 Nd2 O13 P2, H2 O'
_chemical_formula_sum            'C4 H11 Nd2 O14 P2'
_chemical_formula_weight         633.55
_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                107.751(2)
_cell_angle_beta                 110.1650(10)
_cell_angle_gamma                91.715(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9198(3)
_cell_length_b                   8.9196(2)
_cell_length_c                   9.7074(3)
_cell_measurement_reflns_used    10388
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      10.91
_cell_volume                     682.55(4)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Watkin, Pearce 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11744
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    7.832
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.6508
_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    3.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+2.6088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                2916
_reflns_number_total             3118
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1230.cif
_cod_data_source_block           2009src1289
_cod_depositor_comments
;
Citation :
Fogg, Andrew and Nicholls, Jennifer and Tizzard, Graham J. and 
Hursthouse, Michael B. and Lamond, Steven J. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1230)

More at:
http://ecrystals.chem.soton.ac.uk/1230/
;
_cod_original_cell_volume        682.55(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520288
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
Nd1 Nd 0.86929(2) 0.36459(2) 0.57787(2) 0.00525(6) Uani 1 1 d . . .
Nd2 Nd 1.06825(2) 0.21039(2) 0.97606(2) 0.00578(6) Uani 1 1 d . . .
P1 P 1.20384(11) 0.52973(11) 0.95887(10) 0.00587(18) Uani 1 1 d . . .
P2 P 1.07619(11) 0.19212(10) 1.31039(10) 0.00592(18) Uani 1 1 d . . .
C4 C 1.2358(4) -0.0373(4) 1.4228(4) 0.0074(7) Uani 1 1 d . . .
O1 O 1.0425(3) 0.4246(3) 0.8471(3) 0.0081(5) Uani 1 1 d . . .
O3 O 1.2751(3) 0.4508(3) 1.0812(3) 0.0074(5) Uani 1 1 d . . .
O6 O 1.0143(3) 0.0711(3) 1.1435(3) 0.0070(5) Uani 1 1 d . . .
O7 O 1.1231(3) 0.3508(3) 1.2953(3) 0.0086(5) Uani 1 1 d . . .
O2 O 1.1852(3) 0.7026(3) 1.0232(3) 0.0093(5) Uani 1 1 d . . .
O4 O 1.1368(3) 0.4901(3) 0.6120(3) 0.0084(5) Uani 1 1 d . . .
O8 O 0.9552(3) 0.1891(3) 1.3890(3) 0.0088(5) Uani 1 1 d . . .
O1W O 1.2106(4) 0.1269(3) 0.7898(3) 0.0123(6) Uani 1 1 d . . .
O2W O 1.3423(4) 0.1582(4) 1.1192(3) 0.0141(6) Uani 1 1 d . . .
C3 C 1.2571(4) 0.1315(4) 1.4232(4) 0.0087(7) Uani 1 1 d . . .
H3A H 1.3423 0.1434 1.3820 0.010 Uiso 1 1 calc R . .
H3B H 1.2955 0.2046 1.5324 0.010 Uiso 1 1 calc R . .
C1 C 1.3413(4) 0.5209(4) 0.8577(4) 0.0088(7) Uani 1 1 d . . .
H1A H 1.4414 0.5961 0.9288 0.011 Uiso 1 1 calc R . .
H1B H 1.3707 0.4124 0.8326 0.011 Uiso 1 1 calc R . .
C2 C 1.2766(4) 0.5596(4) 0.7107(4) 0.0057(7) Uani 1 1 d . . .
O5 O 1.3595(3) 0.6529(3) 0.6813(3) 0.0110(5) Uani 1 1 d . . .
O9 O 1.1240(3) -0.1410(3) 1.3087(3) 0.0110(5) Uani 1 1 d . . .
O10 O 1.3254(3) -0.0776(3) 1.5322(3) 0.0145(6) Uani 1 1 d . . .
O3W O 1.5287(4) 0.1016(4) 0.8251(4) 0.0168(6) Uani 1 1 d . . .
O4W O 0.6072(3) 0.4004(3) 0.6163(4) 0.0158(6) Uani 1 1 d . . .
H3W H 1.424(7) 0.229(6) 1.166(6) 0.026(14) Uiso 1 1 d . . .
H1W H 1.309(8) 0.126(7) 0.826(7) 0.040(17) Uiso 1 1 d . . .
H4W H 1.371(6) 0.083(7) 1.107(6) 0.023(15) Uiso 1 1 d . . .
H2W H 1.174(6) 0.042(7) 0.729(6) 0.027(15) Uiso 1 1 d . . .
H5W H 1.490(7) 0.081(7) 0.733(8) 0.044(18) Uiso 1 1 d . . .
H6W H 1.621(7) 0.163(7) 0.854(7) 0.039(16) Uiso 1 1 d . . .
H7W H 0.626(6) 0.436(5) 0.697(6) 0.014(13) 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'
Nd Nd -0.1943 3.0179 '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
O8 Nd1 O1 116.34(9) 1_554 .
O8 Nd1 O7 140.58(8) 1_554 2_767
O1 Nd1 O7 74.04(8) . 2_767
O8 Nd1 O4 72.66(8) 1_554 .
O1 Nd1 O4 72.55(8) . .
O7 Nd1 O4 75.36(8) 2_767 .
O8 Nd1 O4W 136.17(9) 1_554 .
O1 Nd1 O4W 98.09(9) . .
O7 Nd1 O4W 72.31(9) 2_767 .
O4 Nd1 O4W 147.67(9) . .
O8 Nd1 O4 74.97(8) 1_554 2_766
O1 Nd1 O4 130.28(8) . 2_766
O7 Nd1 O4 71.03(8) 2_767 2_766
O4 Nd1 O4 65.20(9) . 2_766
O4W Nd1 O4 103.63(9) . 2_766
O8 Nd1 O9 86.65(8) 1_554 2_757
O1 Nd1 O9 63.29(8) . 2_757
O7 Nd1 O9 128.21(8) 2_767 2_757
O4 Nd1 O9 115.06(8) . 2_757
O4W Nd1 O9 85.58(9) . 2_757
O4 Nd1 O9 160.74(8) 2_766 2_757
O8 Nd1 O5 77.99(9) 1_554 2_766
O1 Nd1 O5 165.67(9) . 2_766
O7 Nd1 O5 94.94(8) 2_767 2_766
O4 Nd1 O5 114.13(8) . 2_766
O4W Nd1 O5 69.36(9) . 2_766
O4 Nd1 O5 50.60(8) 2_766 2_766
O9 Nd1 O5 120.50(8) 2_757 2_766
O8 Nd1 O10 73.48(9) 1_554 2_757
O1 Nd1 O10 110.87(8) . 2_757
O7 Nd1 O10 141.50(9) 2_767 2_757
O4 Nd1 O10 143.14(8) . 2_757
O4W Nd1 O10 69.19(9) . 2_757
O4 Nd1 O10 118.56(8) 2_766 2_757
O9 Nd1 O10 48.58(8) 2_757 2_757
O5 Nd1 O10 71.98(8) 2_766 2_757
O8 Nd1 C2 73.80(9) 1_554 2_766
O1 Nd1 C2 154.10(9) . 2_766
O7 Nd1 C2 83.56(9) 2_767 2_766
O4 Nd1 C2 89.53(9) . 2_766
O4W Nd1 C2 87.06(10) . 2_766
O4 Nd1 C2 25.50(9) 2_766 2_766
O9 Nd1 C2 142.61(9) 2_757 2_766
O5 Nd1 C2 25.15(9) 2_766 2_766
O10 Nd1 C2 94.73(9) 2_757 2_766
O8 Nd1 C4 76.75(9) 1_554 2_757
O1 Nd1 C4 87.68(9) . 2_757
O7 Nd1 C4 142.61(9) 2_767 2_757
O4 Nd1 C4 130.27(9) . 2_757
O4W Nd1 C4 78.56(10) . 2_757
O4 Nd1 C4 140.06(9) 2_766 2_757
O9 Nd1 C4 24.53(9) 2_757 2_757
O5 Nd1 C4 96.23(9) 2_766 2_757
O10 Nd1 C4 24.29(8) 2_757 2_757
C2 Nd1 C4 118.21(9) 2_766 2_757
O6 Nd2 O2 100.66(8) 2_757 2_767
O6 Nd2 O6 64.55(10) 2_757 .
O2 Nd2 O6 80.90(8) 2_767 .
O6 Nd2 O3 151.16(8) 2_757 .
O2 Nd2 O3 107.99(8) 2_767 .
O6 Nd2 O3 122.74(8) . .
O6 Nd2 O2W 88.49(10) 2_757 .
O2 Nd2 O2W 149.89(9) 2_767 .
O6 Nd2 O2W 77.30(9) . .
O3 Nd2 O2W 68.33(9) . .
O6 Nd2 O1W 75.33(9) 2_757 .
O2 Nd2 O1W 138.54(9) 2_767 .
O6 Nd2 O1W 129.13(9) . .
O3 Nd2 O1W 80.96(9) . .
O2W Nd2 O1W 71.48(10) . .
O6 Nd2 O1 128.86(8) 2_757 .
O2 Nd2 O1 76.47(8) 2_767 .
O6 Nd2 O1 155.50(8) . .
O3 Nd2 O1 57.65(8) . .
O2W Nd2 O1 119.54(9) . .
O1W Nd2 O1 75.12(9) . .
O6 Nd2 O9 69.39(8) 2_757 2_757
O2 Nd2 O9 72.34(9) 2_767 2_757
O6 Nd2 O9 120.28(8) . 2_757
O3 Nd2 O9 116.11(8) . 2_757
O2W Nd2 O9 137.14(9) . 2_757
O1W Nd2 O9 67.66(9) . 2_757
O1 Nd2 O9 61.06(8) . 2_757
O6 Nd2 O7 118.71(7) 2_757 .
O2 Nd2 O7 76.08(8) 2_767 .
O6 Nd2 O7 54.40(7) . .
O3 Nd2 O7 72.63(7) . .
O2W Nd2 O7 74.39(9) . .
O1W Nd2 O7 142.64(9) . .
O1 Nd2 O7 110.14(7) . .
O9 Nd2 O7 148.38(8) 2_757 .
O6 Nd2 P1 148.24(6) 2_757 .
O2 Nd2 P1 93.48(6) 2_767 .
O6 Nd2 P1 146.54(6) . .
O3 Nd2 P1 28.63(6) . .
O2W Nd2 P1 93.37(7) . .
O1W Nd2 P1 75.27(7) . .
O1 Nd2 P1 29.06(6) . .
O9 Nd2 P1 88.46(6) 2_757 .
O7 Nd2 P1 92.17(5) . .
O6 Nd2 P2 90.95(6) 2_757 .
O2 Nd2 P2 79.18(6) 2_767 .
O6 Nd2 P2 26.79(6) . .
O3 Nd2 P2 97.49(6) . .
O2W Nd2 P2 71.98(7) . .
O1W Nd2 P2 141.14(7) . .
O1 Nd2 P2 136.27(6) . .
O9 Nd2 P2 141.04(6) 2_757 .
O7 Nd2 P2 27.76(5) . .
P1 Nd2 P2 119.75(2) . .
O6 Nd2 Nd2 32.95(6) 2_757 2_757
O2 Nd2 Nd2 90.69(6) 2_767 2_757
O6 Nd2 Nd2 31.61(6) . 2_757
O3 Nd2 Nd2 146.53(5) . 2_757
O2W Nd2 Nd2 81.51(7) . 2_757
O1W Nd2 Nd2 103.48(7) . 2_757
O1 Nd2 Nd2 155.81(6) . 2_757
O9 Nd2 Nd2 95.70(6) 2_757 2_757
O7 Nd2 Nd2 85.88(5) . 2_757
P1 Nd2 Nd2 174.842(18) . 2_757
P2 Nd2 Nd2 58.130(16) . 2_757
O2 P1 O3 114.97(14) . .
O2 P1 O1 112.41(14) . .
O3 P1 O1 105.43(14) . .
O2 P1 C1 107.87(16) . .
O3 P1 C1 106.30(15) . .
O1 P1 C1 109.62(16) . .
O2 P1 Nd2 134.20(11) . .
O3 P1 Nd2 51.29(10) . .
O1 P1 Nd2 54.23(9) . .
C1 P1 Nd2 117.91(12) . .
O8 P2 O7 116.79(14) . .
O8 P2 O6 111.64(14) . .
O7 P2 O6 105.49(14) . .
O8 P2 C3 106.56(16) . .
O7 P2 C3 108.64(16) . .
O6 P2 C3 107.37(16) . .
O8 P2 Nd2 136.99(11) . .
O7 P2 Nd2 59.37(10) . .
O6 P2 Nd2 46.49(9) . .
C3 P2 Nd2 115.14(12) . .
O10 C4 O9 119.2(3) . .
O10 C4 C3 121.2(3) . .
O9 C4 C3 119.6(3) . .
O10 C4 Nd1 64.33(19) . 2_757
O9 C4 Nd1 55.82(17) . 2_757
C3 C4 Nd1 169.2(3) . 2_757
P1 O1 Nd1 136.83(14) . .
P1 O1 Nd2 96.71(11) . .
Nd1 O1 Nd2 120.48(10) . .
P1 O3 Nd2 100.08(12) . .
P2 O6 Nd2 136.62(14) . 2_757
P2 O6 Nd2 106.72(12) . .
Nd2 O6 Nd2 115.45(9) 2_757 .
P2 O7 Nd1 138.83(15) . 2_767
P2 O7 Nd2 92.87(11) . .
Nd1 O7 Nd2 123.78(9) 2_767 .
P1 O2 Nd2 123.57(14) . 2_767
C2 O4 Nd1 144.9(2) . .
C2 O4 Nd1 95.3(2) . 2_766
Nd1 O4 Nd1 114.80(9) . 2_766
P2 O8 Nd1 139.56(14) . 1_556
Nd2 O1W H1W 118(4) . .
Nd2 O1W H2W 112(4) . .
H1W O1W H2W 105(5) . .
Nd2 O2W H3W 123(3) . .
Nd2 O2W H4W 127(4) . .
H3W O2W H4W 107(5) . .
C4 C3 P2 114.8(3) . .
C4 C3 H3A 108.6 . .
P2 C3 H3A 108.6 . .
C4 C3 H3B 108.6 . .
P2 C3 H3B 108.6 . .
H3A C3 H3B 107.5 . .
C2 C1 P1 114.7(3) . .
C2 C1 H1A 108.6 . .
P1 C1 H1A 108.6 . .
C2 C1 H1B 108.6 . .
P1 C1 H1B 108.6 . .
H1A C1 H1B 107.6 . .
O5 C2 O4 120.4(3) . .
O5 C2 C1 121.3(3) . .
O4 C2 C1 118.3(3) . .
O5 C2 Nd1 61.36(18) . 2_766
O4 C2 Nd1 59.23(17) . 2_766
C1 C2 Nd1 176.7(2) . 2_766
C2 O5 Nd1 93.5(2) . 2_766
C4 O9 Nd1 99.7(2) . 2_757
C4 O9 Nd2 144.8(2) . 2_757
Nd1 O9 Nd2 115.14(9) 2_757 2_757
C4 O10 Nd1 91.4(2) . 2_757
H5W O3W H6W 105(6) . .
Nd1 O4W H7W 107(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.385(2) 1_554
Nd1 O1 2.412(2) .
Nd1 O7 2.447(2) 2_767
Nd1 O4 2.475(2) .
Nd1 O4W 2.506(3) .
Nd1 O4 2.544(2) 2_766
Nd1 O9 2.548(2) 2_757
Nd1 O5 2.592(3) 2_766
Nd1 O10 2.738(3) 2_757
Nd1 C2 2.948(3) 2_766
Nd1 C4 3.037(3) 2_757
Nd2 O6 2.391(2) 2_757
Nd2 O2 2.413(3) 2_767
Nd2 O6 2.481(2) .
Nd2 O3 2.485(2) .
Nd2 O2W 2.499(3) .
Nd2 O1W 2.501(3) .
Nd2 O1 2.561(2) .
Nd2 O9 2.567(2) 2_757
Nd2 O7 2.822(2) .
Nd2 P1 3.1348(9) .
Nd2 P2 3.2756(9) .
P1 O2 1.515(3) .
P1 O3 1.525(2) .
P1 O1 1.533(3) .
P1 C1 1.806(4) .
P2 O8 1.525(3) .
P2 O7 1.528(3) .
P2 O6 1.541(3) .
P2 C3 1.814(4) .
C4 O10 1.249(4) .
C4 O9 1.279(4) .
C4 C3 1.510(5) .
C4 Nd1 3.037(3) 2_757
O6 Nd2 2.391(2) 2_757
O7 Nd1 2.447(2) 2_767
O2 Nd2 2.413(3) 2_767
O4 C2 1.275(4) .
O4 Nd1 2.544(2) 2_766
O8 Nd1 2.385(2) 1_556
O1W H1W 0.83(6) .
O1W H2W 0.78(6) .
O2W H3W 0.84(6) .
O2W H4W 0.72(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C1 C2 1.494(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O5 1.256(4) .
C2 Nd1 2.948(3) 2_766
O5 Nd1 2.592(3) 2_766
O9 Nd1 2.548(2) 2_757
O9 Nd2 2.567(2) 2_757
O10 Nd1 2.738(3) 2_757
O3W H5W 0.80(6) .
O3W H6W 0.88(6) .
O4W H7W 0.70(5) .
