Structure, magnetic and optical properties of Sr3RE2(Ge3O9)2 cyclogermanates (RE = La‒Gd)
Chufarov, Alexander Yu.; Lipina, Olga A.; Surat, Ludmila L.; Melkozerova, Marina A.; Baklanova, Yana V.; Enyashin, Andrey N.; Tyutyunnik, Alexander P.; Kellerman, Dina G.; Zubkov, Vladimir G.; CrystEngComm 20 (2018) 2404–; doi:10.1039/C8CE00005K

data_7235073
_publ_section_title
;
 Structure, magnetic and optical properties of Sr3RE2(Ge3O9)2
 cyclogermanates (RE = La--Gd)
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2404
_journal_paper_doi               10.1039/C8CE00005K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_structural     'Sr3 Sm2 (Ge3 O9)2'
_chemical_formula_sum            'Ge6 O18 Sm2 Sr3'
_chemical_formula_weight         1287.24
_chemical_name_common            'Strontium Samarium Germanate'
_chemical_name_systematic        'Tristrontium Bidysprosium Bisilicate'
_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             2017-12-05T12:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2017-12-05T12:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.8011(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.97927(15)
_cell_length_b                   8.55830(10)
_cell_length_c                   14.15242(18)
_cell_measurement_temperature    298(2)
_cell_volume                     1687.24(3)
_computing_data_collection
'STOE Powder Software Package (STOE, Germany)'
_computing_data_reduction
'STOE Powder Software Package (STOE, Germany)'
_computing_molecular_graphics    'ATOMS V6.3.4 ((c) 2008 by Shape Software)'
_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  0.59811
_exptl_absorpt_correction_T_min  0.31357
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.33342         0.0000    
Correction is refined.
;
_exptl_crystal_density_diffrn    5.067
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2017-12-05T12:07|SR3SM2GE6O18|Chufarov|Overall
_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
'from C:/GSAS/MyWork/Tarasova/Sr3Ln2Ge6O18/Sr3Sm2Ge6O18/Sr3Sm2Ge6O1'
_pd_prep_temperature             1140
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.93912
_pd_proc_2theta_range_min        4.95911
_pd_proc_info_datetime           2017-12-05T12:07:07
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    7621.35     2:   -4831.10     3:    466.749     4:   -742.993    
      5:    113.319     6:    188.000     7:   -181.185     8:    90.8662    
      9:   -5.41878    10:   -29.8877    11:    15.0958    12:    19.3215    
     13:   -27.3332    14:    14.9883    15:    8.75508    16:   -32.8092    
     17:    45.9297    18:   -27.5043    19:    11.1239    20:    7.49466    
     21:  -0.620065    22:   -4.60730    23:   -5.02998    24:    10.4920    
     25:   -24.0488    26:    26.6902    27:   -23.8442    28:    5.77161    
     29:    10.8248    30:   -21.3574    31:    20.3261    32:   -21.6002    
     33:    5.31257    34:    9.77396    35:   -18.8447    36:    7.22577    
;
_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)   =   68.724 #2(GV)   =  -21.900 #3(GW)   =   15.167
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   17.733
 #7(S/L)  =   0.0230 #8(H/L)  =   0.0230
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=   -15.54 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =   -0.039 #16(L33) =    0.098
 #17(L12) =    0.069 #18(L13) =    0.008 #19(L23) =    0.036
 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        0.0125
_pd_proc_ls_prof_wR_expected     0.0107
_pd_proc_ls_prof_wR_factor       0.0166
_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   1.56
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_restraints     2
_refine_ls_R_Fsqd_factor         0.02579
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         12.444
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_total             1256
_cod_data_source_file            c8ce00005k6.cif
_cod_data_source_block           SR3SM2GE6O18_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (89
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (114
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1687.24(5)
_cod_database_code               7235073
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000