Crystal structure of bis(aquapraseodymium) trisuccinate, Pr~2~(H~2~O) ~2~[O~2~C(CH~2~)~2~CO~2~]~3~
Wei, D.-Y.; Xie, H.-Z.; Huang, S.-J.; Zheng, Y.-Q.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 471–472; doi:

data_8101829
_publ_section_title
;
Crystal structure of bis(aquapraseodymium) trisuccinate, Pr~2~(H~2~O)
~2~[O~2~C(CH~2~)~2~CO~2~]~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               472
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C12 H16 O14 Pr2'
_chemical_formula_weight         666.07
_chemical_name_systematic
; 
dipraseodymium trisuccinate 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                96.88(3)
_cell_angle_beta                 97.01(3)
_cell_angle_gamma                103.61(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8660(16)
_cell_length_b                   8.1100(16)
_cell_length_c                   14.210(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     864.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       theta/2theta
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4851
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.649
_exptl_absorpt_correction_T_max  0.044
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.215
_refine_diff_density_min         -2.660
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0460(19)
_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   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+1.5392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3841
_reflns_number_total             3981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1598.cff
_cod_data_source_block           Pr2(C4H4O4)3*2H2O
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101829