A structural phase transition in NaTaOGeO~4~ and its relation to phase transitions in titanite
Malcherek, Thomas; Acta Crystallographica Section B 63 (2007) 545–550; doi:10.1107/S0108768107026213

data_2102920
_publ_section_title
;
 A structural phase transition in NaTaOGeO~4~ and its relation to phase
 transitions in titanite
;
_journal_coeditor_code           CK5025
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              545
_journal_page_last               550
_journal_paper_doi               10.1107/S0108768107026213
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Ge Na O5 Ta'
_chemical_formula_weight         356.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.858(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8540(10)
_cell_length_b                   8.9330(10)
_cell_length_c                   7.4180(10)
_cell_measurement_temperature    295
_cell_volume                     412.10(9)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measurement_device_type  'beamline F1 at Hasylab'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            95651
_diffrn_reflns_theta_full        53.34
_diffrn_reflns_theta_max         53.34
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    6.954
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.7445
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.59
_refine_diff_density_min         -2.42
_refine_ls_extinction_coef       0.00728(19)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_number_parameters     54
_refine_ls_number_reflns         14190
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_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          0.0610
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                11959
_reflns_number_total             14190
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5025.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 'None' changed to 'none'
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_formula_sum        'Ge1 Na1 O5 Ta1'
_cod_database_code               2102920
_cod_database_fobs_code          2102920