KPr(PO~3~)~4~
Oudahmane, Abdelghani; Daoud, Mohamed; Tanouti, Boumediene; Avignant, Daniel; Zambon, Daniel; Acta Crystallographica Section E 66 (2010) i59–i60; doi:10.1107/S1600536810026942

data_2227111
_publ_section_title
;
 KPr(PO~3~)~4~
;
_journal_coeditor_code           WM2370
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i59
_journal_page_last               i60
_journal_paper_doi               10.1107/S1600536810026942
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K Pr (PO 3)4'
_chemical_formula_structural     'K Pr (PO3)4'
_chemical_formula_sum            'K O12 P4 Pr'
_chemical_formula_weight         495.89
_chemical_name_common            KPr(PO3)4
_chemical_name_systematic
;
Potassium praseodymium polyphosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2872(2)
_cell_length_b                   8.4570(3)
_cell_length_c                   8.0268(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      57.25
_cell_measurement_theta_min      2.80
_cell_volume                     494.37(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
CaRine (Boudias & Monceau, 1998) and
<i>ORTEP</i>-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45940
_diffrn_reflns_theta_full        57.44
_diffrn_reflns_theta_max         57.44
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    6.060
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.164
_refine_diff_density_max         2.859
_refine_diff_density_min         -2.415
_refine_ls_abs_structure_details 'Flack (1983), 6278 Friedel pairs'
_refine_ls_abs_structure_Flack   0.022(3)
_refine_ls_extinction_coef       0.0305(6)
_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   1.073
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         13443
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                13257
_reflns_number_total             13443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2370.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2227111
_cod_database_fobs_code          2227111