Aqua{pentahydrogennitrilotris(methylenephosphonato)}lithium Hydrate [Li(H2O){N(CH2PO3)3H5}] H2O: Synthesis and Structure
Somov, N.V.; Chausov, F.F.; Zakirova, R.M.; Crystallography Reports 61 (2016) 395–400; doi:10.1134/S1063774516030263

data_1564819
_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
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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        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       '\w 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/[\s^2^(Fo^2^)+(0.0386P)^2^+0.1044P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            tmpa8nwfk1g
_cod_data_source_block           09_liatmp
_cod_database_code               1564819