Isosymmetrical phase transition in α-YbV~4~O~8~
Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Morgenroth, Wolfgang; Grzechnik, Andrzej; Acta Crystallographica Section B 64 (2008) 652–660; doi:10.1107/S0108768108026153

data_2104262
_publ_section_title
;
 Isosymmetrical phase transition in \a-YbV~4~O~8~
;
_journal_coeditor_code           SN5072
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              652
_journal_page_last               660
_journal_paper_doi               10.1107/S0108768108026153
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'O8 V4 Yb'
_chemical_formula_weight         504.8
_chemical_name_common            Ytterbiumvanadate
_chemical_name_systematic        ' ?'
_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                 90.185(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0677(3)
_cell_length_b                   10.6261(4)
_cell_length_c                   5.7599(2)
_cell_measurement_reflns_used    378
_cell_measurement_temperature    250
_cell_measurement_theta_max      10
_cell_measurement_theta_min      1
_cell_volume                     554.99(3)
_computing_cell_refinement       Jana2006
_computing_data_collection       'XDS (Kabsch, 2007)'
_computing_data_reduction        'XDS, Jana2006'
_computing_molecular_graphics    'Atoms (Dowty, 1999)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution    'coordinates from model'
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean Mar-CCD165
_diffrn_measured_fraction_theta_full 32.62
_diffrn_measured_fraction_theta_max 2
_diffrn_measurement_device       'Huber 4-circle'
_diffrn_measurement_method       \f-scans
_diffrn_radiation_source         'Hasylab; D3'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.47686
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            51399
_diffrn_reflns_reduction_process Jana2006
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2
_exptl_absorpt_coefficient_mu    7.886
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Xshape (Stoe &CIE), Jana2006 (Petricek, Dusek and Palatinus)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.0395
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
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_refine_diff_density_max         3.53
_refine_diff_density_min         '-8.52; 2.47\%A from V3'
_refine_ls_extinction_coef       34E2(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.87
_refine_ls_number_parameters     119
_refine_ls_number_reflns         6594
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.0043
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                5676
_reflns_number_total             6594
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5072.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'O8 V4 Yb1'
_cod_database_code               2104262
_cod_database_fobs_code          2104262