4-(4-Pyridyl)pyridinium pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III)
Zhang, Zhen-Qin; Xue, Xiao-Dong; Yao, Bi-Xia; Ji, Xing; Jiang, Hui-Jun; Acta Crystallographica Section E 66 (2010) m1288–; doi:10.1107/S1600536810033477

data_2227179
_publ_section_title
;
 4-(4-Pyridyl)pyridinium
 pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III)
;
_journal_coeditor_code           BQ2230
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1288
_journal_paper_doi               10.1107/S1600536810033477
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C10 H9 N2) [Pr (C6 H2 N2 O4)2 (H2 O)5]'
_chemical_formula_moiety         'C10 H9 N2 +, C12 H14 N4 O13 Pr -'
_chemical_formula_sum            'C22 H23 N6 O13 Pr'
_chemical_formula_weight         720.37
_chemical_name_systematic
;
4-(4-Pyridyl)pyridinium
pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III)
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2726(17)
_cell_length_b                   12.0023(18)
_cell_length_c                   9.5266(14)
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.3
_cell_volume                     1288.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku, 1999)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12497
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.433
_refine_ls_abs_structure_details 'Flack (1983), <b>981 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.014(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0271P)^2^+0.6051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                2280
_reflns_number_total             2358
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2230.cif
_cod_data_source_block           I
_cod_database_code               2227179
_cod_database_fobs_code          2227179