Rietveld refinement of Y~2~GeO~5~
Rivera-Muñoz, Eric M.; Bucio, Lauro; Acta Crystallographica Section E 65 (2009) i60–; doi:10.1107/S1600536809026579

data_2222568
_publ_section_title
;
 Rietveld refinement of Y~2~GeO~5~
;
_journal_coeditor_code           BR2110
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i60
_journal_paper_doi               10.1107/S1600536809026579
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Y2 Ge1 O5'
_chemical_formula_structural     'Y2 Ge1 O5'
_chemical_formula_sum            'Ge O5 Y2'
_chemical_formula_weight         330.43
_chemical_name_systematic
;
yttrium germanium pentaoxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.750(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   10.4706(2)
_cell_length_b                   6.82920(10)
_cell_length_c                   12.8795(2)
_cell_measurement_temperature    300
_cell_volume                     901.66(3)
_computing_cell_refinement       'DICVOL91 (Boultif & Lou1"er 1991)'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_data_reduction        'FULLPROF (Rodr\'iguez-Carvajal, 2006)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'ATOMS (Dowty, 2000)'
_computing_structure_refinement  'FULLPROF (Rodr\'iguez-Carvajal, 2006)'
_computing_structure_solution
'coordinates were taken from isotypic compound'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker Advance D8'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_absorpt_coefficient_mu    41.089
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    4.868
_exptl_crystal_F_000             1200
_pd_block_diffractogram_id       y2geo5_prof
_pd_char_colour                  white
_pd_char_particle_morphology     spherical
_pd_instr_location
;
;
_pd_meas_2theta_range_inc        0.019450
_pd_meas_2theta_range_max        80.02335
_pd_meas_2theta_range_min        8.00000
_pd_meas_number_of_points        3704
_pd_meas_scan_method             step
_pd_prep_temperature             1443
_pd_proc_2theta_range_inc        0.019450
_pd_proc_2theta_range_max        80.0024
_pd_proc_2theta_range_min        7.9791
_pd_proc_ls_background_function
;
The background was refined first by mean of a linear interpolation between 55
background points with adjustable heights. At the end of the refinement, the
values for all of these heights of the background were fixed.
;
_pd_proc_ls_profile_function
'pseudo-Voigt modified by Thompson <i>et al.</i> (1987)'
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.024
_pd_proc_ls_prof_wR_factor       0.069
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' packed powder sample container'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_goodness_of_fit_all   2.90
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     105
_refine_ls_shift/su_max          0.02
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br2110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_H-M      'I 2/a'
_cod_original_formula_sum        'Ge1 O5 Y2'
_cod_database_code               2222568