Crystal structure of tris(ethylenediammonium) di[praseodymium(III)] hexasulfate hexahydrate
Held, Peter; Acta Crystallographica Section E 70 (2014) 235–237; doi:10.1107/S1600536814020704

data_2239998
_publ_section_title
;
 Crystal structure of tris(ethylenediammonium) di[praseodymium(III)]
 hexasulfate hexahydrate
;
_journal_coeditor_code           WM5057
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              235
_journal_page_last               237
_journal_paper_doi               10.1107/S1600536814020704
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C2 H10 N2)3 [Pr2 (S O4)6] , 6H2 O'
_chemical_formula_moiety         'H4 O26 Pr2 S6, 3(C2 H10 N2), 4(H2 O)'
_chemical_formula_sum            'C6 H42 N6 O30 Pr2 S6'
_chemical_formula_weight         1152.70
_chemical_name_common
;
Ethylenediammonium Praseodymium(III) hexasulfate hexahydrate
;
_chemical_name_systematic
;
tris(ethylenediammonium) di[praseodymium(III)] hexasulfate hexahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.446(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6174(8)
_cell_length_b                   26.668(4)
_cell_length_c                   10.0264(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      19.96
_cell_volume                     1713.4(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2002)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14346
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.289
_exptl_absorpt_correction_T_max  0.6197
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe & Cie, 2002)
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.077
_refine_ls_extinction_coef       0.0150(6)
_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_ref   0.967
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3091
_reflns_number_total             3922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5057sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239998
_cod_database_fobs_code          2239998