Yttrium hydrogendiphosphate trihydrate
Essehli, Rachid; El Bali, Brahim; Dusek, Michal; Fejfarova, Karla; Lachkar, Mohammed; Acta Crystallographica Section E 63 (2007) i80–i82; doi:10.1107/S1600536807008318

data_2212571
_publ_section_title
;
 Yttrium hydrogendiphosphate trihydrate
;
_journal_coeditor_code           HB2289
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S1600536807008318
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Y (H P2 O7), 3H2 O'
_chemical_formula_moiety         'Y 3+, H O7 P2 3-, 3(H2 O)'
_chemical_formula_structural     '(Y (HP2O7) 3(H2O)'
_chemical_formula_sum            'H7 O10 P2 Y'
_chemical_formula_weight         317.9
_chemical_name_systematic
;
yttrium 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                81.612(7)
_cell_angle_beta                 80.306(9)
_cell_angle_gamma                88.413(7)
_cell_formula_units_Z            2
_cell_length_a                   6.4297(7)
_cell_length_b                   6.9042(4)
_cell_length_c                   9.8272(10)
_cell_measurement_reflns_used    5359
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      3.21
_cell_volume                     425.42(7)
_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, K. & 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 0.99
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       7
_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            5359
_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        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    7.263
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.4809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    5
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.0204
_refine_ls_shift/su_mean         0.0015
_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          0.0471
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                1485
_reflns_number_total             1746
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb2289.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H7 O10 P2 Y1'
_cod_database_code               2212571