Redetermination of [Pr(NO~3~)~3~(H~2~O)~4~]·2H~2~O
Decadt, Roel; Van Der Voort, Pascal; Van Driessche, Isabel; Van Deun, Rik; Van Hecke, Kristof; Acta Crystallographica Section E 68 (2012) i59–i60; doi:10.1107/S1600536812028024

data_2235673
_publ_section_title
;
 Redetermination of [Pr(NO~3~)~3~(H~2~O)~4~]&#x00B7;2H~2~O
;
_journal_coeditor_code           WM2647
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i59
_journal_page_last               i60
_journal_paper_doi               10.1107/S1600536812028024
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pr (N O3)3 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'H8 N3 O13 Pr, 2(H2 O)'
_chemical_formula_sum            'H12 N3 O15 Pr'
_chemical_formula_weight         435.04
_chemical_name_systematic
;
Tetraaquatris(nitrato-\k^2^<i>O</i>,<i>O</i>')praseodymium(III) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.118(4)
_cell_angle_beta                 88.958(4)
_cell_angle_gamma                69.696(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7017(3)
_cell_length_b                   9.1858(4)
_cell_length_c                   11.7010(6)
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3107
_cell_measurement_theta_min      3.2584
_cell_volume                     626.60(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3693
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Agilent SuperNova diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0314
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10260
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2010), using a multi-faceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.3726
_exptl_crystal_size_mid          0.1650
_exptl_crystal_size_min          0.1367
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0171
_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^)+(0.0119P)^2^+0.0612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                2627
_reflns_number_total             2743
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2647.cif
_cod_data_source_block           I
_cod_database_code               2235673
_cod_database_fobs_code          2235673