Ammonium ytterbium(III) diphosphate(V)
Fejfarová, Karla; Essehli, Rachid; El Bali, Brahim; Dušek, Michal; Acta Crystallographica Section E 64 (2008) i85–i86; doi:10.1107/S1600536808039664

data_2220384
_publ_section_title
;
 Ammonium ytterbium(III) diphosphate(V)
;
_journal_coeditor_code           WM2208
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i85
_journal_page_last               i86
_journal_paper_doi               10.1107/S1600536808039664
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'N H4 Yb P2 O7'
_chemical_formula_structural     '(N H4) Yb (P2 O7)'
_chemical_formula_sum            'H4 N O7 P2 Yb'
_chemical_formula_weight         365
_chemical_name_systematic
;
Ammonium ytterbium(III) diphosphate(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.645(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6468(2)
_cell_length_b                   10.9119(2)
_cell_length_c                   8.6129(3)
_cell_measurement_reflns_used    8929
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.499
_cell_measurement_theta_min      2.765
_cell_volume                     692.04(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction XCalibur 2 with Sapphire 2 area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0081
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8574
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2008). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    13.97
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[implemented in CrysAlis RED (Oxford Diffraction, 2008),
according to Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.50228
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       17E1(6)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_constraints    4
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.0387
_refine_ls_shift/su_mean         0.0063
_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          0.0599
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1362
_reflns_number_total             1437
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2208.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H4 N1 O7 P2 Yb1'
_cod_database_code               2220384
_cod_database_fobs_code          2220384