Structural and spectroscopic characterization of a new series of Ba<sub>2</sub>RE<sub>2</sub>Ge<sub>4</sub>O<sub>13</sub> (RE = Pr, Nd, Gd, and Dy) and Ba<sub>2</sub>Gd<sub>2-x</sub>Eu<sub>x</sub>Ge<sub>4</sub>O<sub>13</sub> tetragermanates.
Lipina, Olga A.; Surat, Ludmila L.; Chufarov, Alexander Yu; Tyutyunnik, Alexander P.; Enyashin, Andrey N.; Baklanova, Yana V.; Chvanova, Anastasia V.; Mironov, Leonid Yu; Belova, Ksenia G.; Zubkov, Vladimir G.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10935–10946; doi:10.1039/d1dt01780b

data_7707798
_publ_section_title
;
 Structural and spectroscopic characterization of a new series of
 Ba<sub>2</sub>RE<sub>2</sub>Ge<sub>4</sub>O<sub>13</sub> (RE = Pr, Nd,
 Gd, and Dy) and
 Ba<sub>2</sub>Gd<sub>2-x</sub>Eu<sub>x</sub>Ge<sub>4</sub>O<sub>13</sub>
 tetragermanates.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10935
_journal_page_last               10946
_journal_paper_doi               10.1039/d1dt01780b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_structural     'Ba2 Pr2 Ge4 O13'
_chemical_formula_sum            'Ba2 Ge4 O13 Pr2'
_chemical_formula_weight         1054.82
_chemical_name_common            'Barium Praseodymium Germanate'
_chemical_name_systematic        'Dibarium dipraseodymium(III) tetragermanate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2021-05-26T14:29
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2021-05-26T14:29  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.4404(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.28238(16)
_cell_length_b                   5.42142(7)
_cell_length_c                   18.05076(26)
_cell_measurement_temperature    298(2)
_cell_volume                     1252.91(3)
_computing_data_collection
'STOE Powder Software Package (STOE, Germany)'
_computing_data_reduction
'STOE Powder Software Package (STOE, Germany)'
_computing_molecular_graphics    'VESTA Ver. 3.4.4'
_computing_structure_refinement  GSAS
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'position sensitive detector'
_diffrn_detector_type            'linear mini-PSD (STOE)'
_diffrn_measurement_device_type  'transmission diffractometer Stadi-P (STOE)'
_diffrn_radiation_monochromator  'Primary, curved Ge 111'
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PHILIPS PW 2283/20'
_exptl_absorpt_correction_T_max  2.09072
_exptl_absorpt_correction_T_min  1.40592
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.22028         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    5.592
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2021-05-26T14:29|BA2PR2GE4O13|Chufarov|Stadi-P
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         220
_pd_instr_dist_src/mono          260
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        5750
_pd_meas_scan_method             step
_pd_phase_name                   BA2PR2GE4O13
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.96308
_pd_proc_2theta_range_min        4.98308
_pd_proc_info_datetime           2021-05-26T14:29:33
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    3879.15     2:   -2826.74     3:    1156.04     4:   -738.216    
      5:    209.786     6:   -22.3072     7:   -19.9144     8:    1.21828    
      9:    13.6987    10:   -30.5536    11:    38.3649    12:   -22.5625    
     13:    6.98545    14:   0.847730    15:    1.05683    16:   -5.89515    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =   75.579 #2(GV)   =    0.000 #3(GW)   =   21.566
 #4(GP)   =    0.000 #5(LX)   =    2.578 #6(LY)   =    8.732
 #7(S/L)  =   0.0230 #8(H/L)  =   0.0230
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     9.70 #12(ptec)=    -2.13 #13(sfec)=     0.00
 #14(L11) =    0.033 #15(L22) =    0.142 #16(L33) =    0.014
 #17(L12) =   -0.048 #18(L13) =    0.026 #19(L23) =   -0.037
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0155
_pd_proc_ls_prof_wR_expected     0.0155
_pd_proc_ls_prof_wR_factor       0.0198
_pd_proc_number_of_points        5750
_pd_spec_mounting                'powder on Mylar film'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              7
_pd_spec_size_equat              0.1
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02024
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         8.700
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_total             923
_cod_data_source_file            d1dt01780b4.cif
_cod_data_source_block           BA2PR2GE4O13_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (63 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (27 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707798.cif.
;
_cod_original_cell_volume        1252.91(4)
_cod_database_code               7707798
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000