Bis-hexaaquasodium Decaaqua-monohydrogen-hexasodiumterbium(III)-bis-(nitrilo-tris-methylenephosphonate) Hexahydrate [TbNa6H(H2O)10{N(CH2PO3)3}2] [Na(H2O)6]2 6H2O
Somov, N.V.; Zakirova, R.M.; Shumilova, M.A.; Petrov, V.G.; Zhirov, D.K.; Crystallography Reports 63 (2018) 901–908; doi:10.1134/S1063774518050280

data_1564828
_publ_section_title
;
 Bis-hexaaquasodium
 Decaaqua-monohydrogen-hexasodiumterbium(III)-bis-(nitrilo-tris-methylenephosphonate)
 Hexahydrate [TbNa6H(H2O)10{N(CH2PO3)3}2] [Na(H2O)6]2 6H2O
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_journal_issue                   6
_journal_name_full
;
 Crystallography Reports
;
_journal_page_first              901
_journal_page_last               908
_journal_paper_doi               10.1134/S1063774518050280
_journal_volume                  63
_journal_year                    2018
_chemical_formula_sum            'C6 H56 N2 Na8 O46 P6 Tb'
_chemical_formula_weight         1421.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-03-13T12:46:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.7870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9278(2)
_cell_length_b                   10.54560(10)
_cell_length_c                   19.9364(3)
_cell_measurement_reflns_used    23510
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      32.754
_cell_measurement_theta_min      3.841
_cell_volume                     2498.97(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8e (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0278355
_diffrn_orient_matrix_UB_12      -0.0345307
_diffrn_orient_matrix_UB_13      0.0269974
_diffrn_orient_matrix_UB_21      -0.0212952
_diffrn_orient_matrix_UB_22      0.0427332
_diffrn_orient_matrix_UB_23      0.0233062
_diffrn_orient_matrix_UB_31      -0.0483269
_diffrn_orient_matrix_UB_32      -0.0387576
_diffrn_orient_matrix_UB_33      0.0016034
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.386
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.8e (Rigaku Oxford Diffraction, 2015)
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    1.889
_exptl_crystal_description       prism
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7623
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.4229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.063
_reflns_Friedel_coverage         0
_reflns_number_gt                6942
_reflns_number_total             7623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tmpr0dnqmxe
_cod_data_source_block           tbnaatmp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564828