Ytterbium hydrogendiphosphate trihydrate: synthesis and non-merohedral twinning
Essehli, Rachid; El Bali, Brahim; Dusek, Michal; Fejfarova, Karla; Lachkar, Mohammed; Acta Crystallographica Section E 63 (2007) i83–i84; doi:10.1107/S1600536807008331

data_2212579
_publ_section_title
;
 Ytterbium hydrogendiphosphate trihydrate: synthesis and non-merohedral
 twinning
;
_journal_coeditor_code           HB2297
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_page_last               i84
_journal_paper_doi               10.1107/S1600536807008331
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Yb (H O7 P2 3-), 3H2 O'
_chemical_formula_moiety         'Yb 3+, H O7 P2 3-, 3H2 O'
_chemical_formula_structural     '(Yb (HP2O7) 3(H2O)'
_chemical_formula_sum            'H7 O10 P2 Yb'
_chemical_formula_weight         402
_chemical_name_systematic
;
ytterbium hydrogendiphosphate trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.662(6)
_cell_angle_beta                 80.070(7)
_cell_angle_gamma                88.354(5)
_cell_formula_units_Z            2
_cell_length_a                   6.3900(6)
_cell_length_b                   6.8324(3)
_cell_length_c                   9.8109(8)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      3.01
_cell_volume                     417.45(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       'Rotation method data acquisition using \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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9895
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2004). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    11.618
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.1974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    5
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.0379
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2824
_reflns_number_total             3288
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb2297.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H7 O10 P2 Yb1'
_cod_database_code               2212579