Refinement of the crystal structure of praseodymium orthoscandate, PrScO3
Thorsten M. Gesing; Reinhard Uecker; J.-Christian Buhl; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 365–; doi:

data_8103032
_publ_section_title
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 Refinement of the crystal structure of praseodymium orthoscandate,
 PrScO3
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              365
_journal_volume                  224
_journal_year                    2009
_chemical_compound_source        synthetic
_chemical_formula_analytical     PrScO3
_chemical_formula_moiety         'O3 Pr Sc'
_chemical_formula_structural     PrScO3
_chemical_formula_sum            'O3 Pr Sc'
_chemical_formula_weight         233.87
_chemical_melting_point          2473.15
_chemical_name_common            'Praseodymium orthoscandate perowskite'
_chemical_name_systematic
; 
Praseodymium orthoscandate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7804(12)
_cell_length_b                   8.025(2)
_cell_length_c                   5.6077(11)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      4.43
_cell_volume                     260.13(10)
_computing_cell_refinement       'STOE CELL (STOE & Cie, 1999)'
_computing_data_collection       'STOE EXPOSE (STOE & Cie, 1999)'
_computing_data_reduction        'XPREP (Bruker AXS, 2003)'
_computing_molecular_graphics    'Diamond 3.1f (Crystal Impact, 1997-2008)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 28.05
_diffrn_measurement_device       'STOE IPDS I'
_diffrn_measurement_method       'imaging plate dynamic profile intergration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5144
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    20.847
_exptl_absorpt_correction_T_max  0.2367
_exptl_absorpt_correction_T_min  0.0465
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE XSHAPE (STOE & Cie, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       triangle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.404
_refine_ls_extinction_coef       0.0975(51)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.806
_refine_ls_restrained_S_gt       1.112
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+2.4460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0606
_refine_ls_wR_factor_gt          0.0600
_reflns_number_gt                395
_reflns_number_total             409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710019.cff
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '2200 C' was changed to '2473.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               8103032