2,2'-Bipyridyl-2-ium aqua(2,2'-bipyridyl-κ^2^<i>N,N</i>')tetakis(nitrato-κ^2^<i>O,O</i>')praseodymium(III) 2,2'-bipyridyl hemisolvate
Charushnikova, Iraida A.; Den Auwer, Christophe; Acta Crystallographica Section E 60 (2004) m1775–m1777; doi:10.1107/S160053680402762X

data_2204679
_publ_section_title
;2,2'-Bipyridyl-2-ium
 aqua(2,2'-bipyridyl-\k^2^<i>N,N</i>')tetakis(nitrato-\k^2^<i>O,O</i>')praseodymium(III)
 2,2'-bipyridyl hemisolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1775
_journal_page_last               m1777
_journal_paper_doi               10.1107/S160053680402762X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'2(C10 H9 N2) 2[Pr (N O3)4 (C10 H8 N2) (H2 O)], C10 H8 N2'
_chemical_formula_moiety
'2(C10 H9 N2 +), 2(C10 H10 N6 O13 Pr -), C10 H8 N2'
_chemical_formula_sum            'C50 H46 N18 O26 Pr2'
_chemical_formula_weight         1596.86
_chemical_name_systematic
;
2,2'-Bipyridyl-2-ium
aqua(2,2'-bipyridyl-\k^2^N,N')tetakis(nitrato-\k^2^O,O')praseodymium(III)
2,2'-bipyridyl solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.0016(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7935(4)
_cell_length_b                   10.2712(3)
_cell_length_c                   32.8924(8)
_cell_measurement_reflns_used    'all [please provide number]'
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2
_cell_volume                     5920.1(3)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.828
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'\f--\w scans to cover a hemisphere of the reciprocal space'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15166
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0144P)^2^+13.7668P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                5000
_reflns_number_total             5632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6127.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety
'C10 H9 N2 +, C10 H10 N6 O13 Pr -, 0.5C10 H8 N2'
_cod_original_formula_iupac
'(C10 H9 N2) [Pr (N O3)4 (C10 H8 N2) (H2 O)], 0.5C10 H8 N2'
_cod_original_formula_sum        'C25 H23 N9 O13 Pr'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     798.43
_cod_database_code               2204679
_cod_database_fobs_code          2204679