Terbium(III) hydrogendiphosphate(V) tetrahydrate
Fejfarová, Karla; Essehli, Rachid; El Bali, Brahim; Dušek, Michal; Acta Crystallographica Section E 64 (2008) i15–i15; doi:10.1107/S1600536808001992

data_2217681
_publ_section_title
;
 Terbium(III) hydrogendiphosphate(V) tetrahydrate
;
_journal_coeditor_code           WM2172
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i15
_journal_page_last               i15
_journal_paper_doi               10.1107/S1600536808001992
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Tb H P2 O7, 4H2 O'
_chemical_formula_moiety         'Tb H P2 O7, 4H2 O'
_chemical_formula_structural     'Tb (H P2 O7) (H2 O)4'
_chemical_formula_sum            'H9 O11 P2 Tb'
_chemical_formula_weight         405.9
_chemical_name_systematic
;
Terbium(III) hydrogendiphosphate(V) tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.150(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6006(6)
_cell_length_b                   11.4744(9)
_cell_length_c                   11.7252(13)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.48
_cell_volume                     887.42(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8671
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2005). The same program was used for indexing of the
crystal shape, its refinement, and absorption correction.
;
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    8.376
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2005), using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.0374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       2.9(8)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic [Becker, P. J. & Coppens, P. (1974).
Acta Cryst. A30, 129--147]
;
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    9
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0112
_refine_ls_shift/su_max          0.0089
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0338
_reflns_number_gt                1628
_reflns_number_total             1850
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2172.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H9 O11 P2 Tb1'
_cod_database_code               2217681
_cod_database_fobs_code          2217681