Bis[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-κ^2^<i>N</i>^2'^,<i>O</i>]tris(nitrato-κ^2^<i>O</i>,<i>O</i>')praseodymium(III)
Hu, Da-Hua; Acta Crystallographica Section E 66 (2010) m709–; doi:10.1107/S1600536810018817

data_2226090
_publ_section_title
;
 Bis[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-\k^2^<i>N</i>^2'^,<i>O</i>]tris(nitrato-\k^2^<i>O</i>,<i>O</i>')praseodymium(III)
;
_journal_coeditor_code           CV2720
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m709
_journal_paper_doi               10.1107/S1600536810018817
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pr (C10 H12 N2 O1)2 (N O3)3]'
_chemical_formula_moiety         'C20 H24 N7 O11 Pr'
_chemical_formula_sum            'C20 H24 N7 O11 Pr'
_chemical_formula_weight         679.37
_chemical_name_systematic
;
Bis[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-
\k^2^<i>N</i>^2'^,<i>O</i>]tris(nitrato-\k^2^<i>O</i>,<i>O</i>')
praseodymium(III)
;
_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                92.378(2)
_cell_angle_beta                 108.101(2)
_cell_angle_gamma                96.274(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2949(10)
_cell_length_b                   11.2439(11)
_cell_length_c                   11.7588(12)
_cell_measurement_reflns_used    4431
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     1281.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4090
_reflns_number_total             4431
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2720.cif
_cod_data_source_block           I
_cod_database_code               2226090
_cod_database_fobs_code          2226090