Diaqua(2,2'-bipyridyl)tris(nitrato-κ^2^<i>O,O</i>')praseodymium(III) 2,2'-bipyridyl sesquisolvate
Charushnikova, Iraida A.; Den Auwer, Christophe; Acta Crystallographica Section E 60 (2004) m1420–m1421; doi:10.1107/S1600536804021920

data_2204326
_publ_section_title
;
 Diaqua(2,2'-bipyridyl)tris(nitrato-\k^2^<i>O,O</i>')praseodymium(III)
 2,2'-bipyridyl sesquisolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1420
_journal_page_last               m1421
_journal_paper_doi               10.1107/S1600536804021920
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         '2(C10 H12 N5 O11 Pr), 3(C10 H8 N2)'
_chemical_formula_sum            'C50 H48 N16 O22 Pr2'
_chemical_formula_weight         1506.86
_chemical_name_systematic
;
 (2,2'-bipyridyl)-diaqua-tris(nitrato-O,O')-praseodymium(III)
   bipyridyl 1.5 solvate
;
_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                75.322(4)
_cell_angle_beta                 81.118(4)
_cell_angle_gamma                64.060(4)
_cell_formula_units_Z            1
_cell_length_a                   10.4160(5)
_cell_length_b                   11.4284(6)
_cell_length_c                   14.0585(10)
_cell_measurement_reflns_used    13117
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2
_cell_volume                     1453.96(16)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        HKL
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)
CAMERON (Watkin et al., 1993)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13117
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 'MULABS (Blessing, 1995)'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.9292P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                6042
_reflns_number_total             6527
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            dn6155.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_cell_volume        1453.96(15)
_cod_original_formula_moiety     'C10 H12 N5 O11 Pr, 1.5(C10 H8 N2)'
_cod_original_formula_sum        'C25 H24 N8 O11 Pr'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     753.43
_cod_database_code               2204326
_cod_database_fobs_code          2204326