Structural characterization of YV~4~O~8~: simultaneous analysis of coexisting polytypes and simulation of diffuse scattering for a stacking disorder model
Onoda, Mitsuko; Dhaussy, Anne-Claire; Kanke, Yasushi; Acta Crystallographica Section B 59 (2003) 429–438; doi:10.1107/S0108768103010450

data_2103923
_publ_section_title
;
 Structural characterization of YV~4~O~8~: simultaneous analysis of
 coexisting polytypes and simulation of diffuse scattering for a
 stacking disorder model
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              429
_journal_page_last               438
_journal_paper_doi               10.1107/S0108768103010450
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'O8 V4 Y'
_chemical_formula_weight         420.67
_symmetry_cell_setting           monoclinic
_audit_conform_dict_name         cif_ms.dic
_audit_conform_dict_version      1.0
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1090(10)
_cell_length_b                   10.6870(10)
_cell_length_c                   2.8870(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      0
_cell_volume                     281.04(11)
_computing_structure_refinement  'FMLSM (Kato, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4443
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    165.13
_exptl_absorpt_correction_T_max  0.2795
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.98
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          3546
_reflns_number_total             4443
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ck0019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 'Gaussian' changed to
'gaussian' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        281.04(5)
_cod_original_formula_sum        'Y V4 O8'
_cod_database_code               2103923
_cod_database_fobs_code          2103923