Pentapotassium praseodymium(III) dilithium decafluoride, K~5~PrLi~2~F~10~
Gagor, Anna; Acta Crystallographica Section E 65 (2009) i81–; doi:10.1107/S1600536809044043

data_2224053
_publ_section_title
;
 Pentapotassium praseodymium(III) dilithium decafluoride,
 K~5~PrLi~2~F~10~
;
_journal_coeditor_code           WM2268
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i81
_journal_paper_doi               10.1107/S1600536809044043
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K5 Pr Li2 F10'
_chemical_formula_structural     'K5 Pr Li2 F10'
_chemical_formula_sum            'F10 K5 Li2 Pr'
_chemical_formula_weight         540.29
_chemical_name_systematic
;
Pentapotassium praseodymium(III) dilithium decafluoride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6492(6)
_cell_length_b                   7.7903(3)
_cell_length_c                   6.9255(2)
_cell_measurement_reflns_used    11195
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      47.0197
_cell_measurement_theta_min      2.6088
_cell_volume                     1114.06(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24749
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         47.13
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.344
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.170
_refine_diff_density_min         -2.041
_refine_ls_extinction_coef       0.0319(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                3709
_reflns_number_total             4910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2268.cif
_cod_data_source_block           I
_cod_database_code               2224053
_cod_database_fobs_code          2224053