#------------------------------------------------------------------------------
#$Date: 2021-10-05 13:00:07 +0300 (Tue, 05 Oct 2021) $
#$Revision: 269562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564819.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_1564819
loop_
_publ_author_name
'Somov, N.V.'
'Chausov, F.F.'
'Zakirova, R.M.'
_publ_section_title
;
 Aqua{pentahydrogennitrilotris(methylenephosphonato)}lithium Hydrate
 [Li(H2O){N(CH2PO3)3H5}] H2O: Synthesis and Structure
;
_journal_issue                   3
_journal_name_full
;
 Crystallography Reports
;
_journal_page_first              395
_journal_page_last               400
_journal_paper_doi               10.1134/S1063774516030263
_journal_volume                  61
_journal_year                    2016
_chemical_formula_sum            'C3 H15 Li N O11 P3'
_chemical_formula_weight         341.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2015-04-01T15:23:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.515(2)
_cell_angle_beta                 94.551(2)
_cell_angle_gamma                95.123(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5732(2)
_cell_length_b                   7.0106(2)
_cell_length_c                   16.9010(5)
_cell_measurement_reflns_used    8760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.582
_cell_measurement_theta_min      3.693
_cell_volume                     649.28(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.065752
_diffrn_orient_matrix_UB_12      -0.0919381
_diffrn_orient_matrix_UB_13      -0.0012779
_diffrn_orient_matrix_UB_21      -0.0974659
_diffrn_orient_matrix_UB_22      0.0450356
_diffrn_orient_matrix_UB_23      0.01639
_diffrn_orient_matrix_UB_31      -0.0514305
_diffrn_orient_matrix_UB_32      0.0063787
_diffrn_orient_matrix_UB_33      -0.0392052
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21127
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.888
_diffrn_reflns_theta_min         3.342
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.1711
_exptl_crystal_size_min          0.0529
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+0.1044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.079
_reflns_Friedel_coverage         0
_reflns_number_gt                5906
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tmpa8nwfk1g
_cod_data_source_block           09_liatmp
_cod_database_code               1564819
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66622(13) 0.69089(11) 0.21656(5) 0.01638(12) Uani 1 1 d . . . . .
C2 C 0.53273(16) 0.41052(12) 0.11225(5) 0.02022(14) Uani 1 1 d . . . . .
C3 C 0.67193(15) 0.34870(12) 0.24969(5) 0.01855(13) Uani 1 1 d . . . . .
N1 N 0.55409(11) 0.48447(9) 0.20028(4) 0.01491(10) Uani 1 1 d . . . . .
O1 O 1.14202(11) 0.63794(10) 0.24444(4) 0.02189(11) Uani 1 1 d . . . . .
O2 O 1.00892(15) 0.96420(10) 0.21881(5) 0.02901(14) Uani 1 1 d D . . . .
O3 O 1.00737(12) 0.68494(10) 0.10586(4) 0.02273(12) Uani 1 1 d . . . . .
O4 O 0.28658(14) 0.17786(11) -0.00774(4) 0.02538(13) Uani 1 1 d . . . . .
O5 O 0.11575(13) 0.20501(10) 0.13024(5) 0.02577(13) Uani 1 1 d D . . . .
O6 O 0.46665(14) 0.01866(10) 0.10531(4) 0.02563(13) Uani 1 1 d . . . . .
O7 O 0.40553(12) 0.44821(11) 0.37010(4) 0.02631(13) Uani 1 1 d . . . . .
O8 O 0.71581(14) 0.21768(12) 0.38827(5) 0.02906(14) Uani 1 1 d . . . . .
O9 O 0.85479(12) 0.57275(11) 0.38877(4) 0.02476(12) Uani 1 1 d . . . . .
O10 O 0.3281(2) 0.87321(17) 0.42044(9) 0.0621(3) Uani 1 1 d D . . . .
O11 O 1.14590(15) 0.22598(12) 0.46095(5) 0.02990(14) Uani 1 1 d . . . . .
P1 P 0.97908(3) 0.74428(3) 0.19643(2) 0.01562(4) Uani 1 1 d D . . . .
P2 P 0.32882(4) 0.19104(3) 0.08211(2) 0.01713(4) Uani 1 1 d D . . . .
P3 P 0.66116(4) 0.41212(3) 0.35756(2) 0.01790(5) Uani 1 1 d . . . . .
Li1 Li 0.1812(3) 0.6358(3) 0.36179(11) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.656(2) 0.7411(19) 0.2707(8) 0.022(3) Uiso 1 1 d . . . . .
H2 H 0.565(3) 0.760(2) 0.1848(9) 0.025(3) Uiso 1 1 d . . . . .
H3 H 0.475(3) 0.500(2) 0.0838(9) 0.032(4) Uiso 1 1 d . . . . .
H4 H 0.688(3) 0.390(2) 0.0995(9) 0.032(4) Uiso 1 1 d . . . . .
H5 H 0.832(3) 0.339(2) 0.2357(10) 0.040(4) Uiso 1 1 d . . . . .
H6 H 0.582(3) 0.228(2) 0.2339(9) 0.031(4) Uiso 1 1 d . . . . .
H7 H 0.400(3) 0.496(2) 0.2133(9) 0.028(3) Uiso 1 1 d . . . . .
H8 H 1.150(4) 0.288(3) 0.5089(14) 0.072(2) Uiso 1 1 d . . . . .
H9 H 1.237(3) 0.297(3) 0.4318(14) 0.072(2) Uiso 1 1 d D . . . .
H10 H 0.549(4) -0.021(3) 0.0742(14) 0.072(2) Uiso 1 1 d . . . . .
H11 H 0.935(4) 0.735(3) 0.0747(14) 0.072(2) Uiso 1 1 d . . . . .
H12 H 0.846(3) 0.222(3) 0.4122(14) 0.072(2) Uiso 1 1 d D . . . .
H13 H 0.4734(19) 0.902(3) 0.4139(14) 0.072(2) Uiso 1 1 d D . . . .
H14 H 0.262(3) 0.978(2) 0.4311(14) 0.072(2) Uiso 1 1 d D . . . .
H15 H 1.158(2) 1.013(5) 0.216(2) 0.072(2) Uiso 0.5 1 d D . P . .
H16 H -0.033(2) 0.154(5) 0.133(2) 0.072(2) Uiso 0.5 1 d D . P . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -24 0.036
0 0 24 0.0169
8 -1 0 0.1709
0 -10 1 0.1097
0 10 -1 0.0614
-7 -1 12 0.1329
-3 -7 16 0.1164
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
_geom_angle_publ_flag
N1 C1 P1 118.85(5) . . ?
N1 C2 P2 114.87(5) . . ?
N1 C3 P3 113.95(5) . . ?
C2 N1 C3 112.08(6) . . ?
C2 N1 C1 111.07(6) . . ?
C3 N1 C1 114.73(6) . . ?
P1 O1 Li1 129.61(7) . 1_655 ?
P3 O7 Li1 142.29(7) . . ?
P3 O9 Li1 133.36(7) . 1_655 ?
O1 P1 O2 115.31(4) . . ?
O1 P1 O3 108.93(4) . . ?
O2 P1 O3 111.30(4) . . ?
O1 P1 C1 110.69(4) . . ?
O2 P1 C1 100.25(4) . . ?
O3 P1 C1 110.08(4) . . ?
O5 P2 O4 118.38(4) . . ?
O5 P2 O6 108.34(4) . . ?
O4 P2 O6 110.32(4) . . ?
O5 P2 C2 107.70(4) . . ?
O4 P2 C2 104.43(4) . . ?
O6 P2 C2 107.06(4) . . ?
O7 P3 O9 117.32(4) . . ?
O7 P3 O8 109.32(4) . . ?
O9 P3 O8 111.78(4) . . ?
O7 P3 C3 106.52(4) . . ?
O9 P3 C3 109.36(4) . . ?
O8 P3 C3 101.20(4) . . ?
O10 Li1 O7 107.40(10) . . ?
O10 Li1 O9 112.29(10) . 1_455 ?
O7 Li1 O9 118.01(10) . 1_455 ?
O10 Li1 O1 113.66(11) . 1_455 ?
O7 Li1 O1 101.34(9) . 1_455 ?
O9 Li1 O1 103.78(9) 1_455 1_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.5058(10) . ?
C1 P1 1.8185(7) . ?
C2 N1 1.5018(10) . ?
C2 P2 1.8191(8) . ?
C3 N1 1.5057(10) . ?
C3 P3 1.8263(8) . ?
O1 P1 1.4836(6) . ?
O1 Li1 1.9802(19) 1_655 ?
O2 P1 1.5296(7) . ?
O3 P1 1.5569(7) . ?
O4 P2 1.5076(7) . ?
O5 P2 1.4948(7) . ?
O6 P2 1.5640(7) . ?
O7 P3 1.4956(7) . ?
O7 Li1 1.9041(19) . ?
O8 P3 1.5666(7) . ?
O9 P3 1.4994(7) . ?
O9 Li1 1.9372(19) 1_655 ?
O10 Li1 1.903(2) . ?
Li1 O9 1.9372(19) 1_455 ?
Li1 O1 1.9801(19) 1_455 ?
