Tetrakis(μ-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-pyridyloxyacetato)praseodymium(III)]
Liu, T.; Wang, Z.-W.; Wang, Y.-X.; Xie, Z.-P.; Acta Crystallographica Section E 63 (2007) m2080–m2081; doi:10.1107/S1600536807032679

data_2214731
_publ_section_title
Tetrakis(\m-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-pyridyloxyacetato)praseodymium(III)]
_journal_coeditor_code           HK2287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2080
_journal_page_last               m2081
_journal_paper_doi               10.1107/S1600536807032679
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pr2 (C7 H6 N O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H52 N10 O18 Pr2'
_chemical_formula_sum            'C66 H52 N10 O18 Pr2'
_chemical_formula_weight         1555.00
_chemical_name_systematic
;
Tetrakis(\m-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-
pyridyloxyacetato)praseodymium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.883(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.1124(13)
_cell_length_b                   8.4268(12)
_cell_length_c                   20.5541(15)
_cell_measurement_reflns_used    8993
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.286
_cell_measurement_theta_min      2.617
_cell_volume                     3315.3(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25850
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                4817
_reflns_number_total             7030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2287.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214731
_cod_database_fobs_code          2214731