Bis{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(iminomethylene)]diphenolato(1.5{-})-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}praeseodymium(III)
Xia, Hai-Tao; Liu, Yu-Fen; Yang, Shu-Ping; Wang, Da-Qi; Acta Crystallographica Section E 65 (2009) m200–; doi:10.1107/S1600536809001500

data_2220671
_publ_section_title
Bis{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(iminomethylene)]diphenolato(1.5{-})-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}praeseodymium(III)
_journal_coeditor_code           AT2681
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m200
_journal_paper_doi               10.1107/S1600536809001500
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pr (C18 H22.5 N2 O4)2]'
_chemical_formula_moiety         'C36 H45 N4 O8 Pr'
_chemical_formula_sum            'C36 H45 N4 O8 Pr'
_chemical_formula_weight         802.67
_chemical_name_systematic
;Bis{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(iminomethylene)]diphenolato(1.5-)-
\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}praeseodymium(III)
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 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            4
_cell_length_a                   21.977(3)
_cell_length_b                   11.1616(12)
_cell_length_c                   14.1699(18)
_cell_measurement_reflns_used    4426
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      2.875
_cell_volume                     3475.9(7)
_computing_cell_refinement       '<i>SAINT</i> (Siemens, 1996)'
_computing_data_collection       '<i>SMART</i> (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 1000 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.7396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.369
_refine_ls_abs_structure_details 'Flack (1983), 1271 Freidel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0246P)^2^+7.4954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2230
_reflns_number_total             2878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2681.cif
_cod_data_source_block           I
_cod_original_cell_volume        3475.8(7)
_cod_database_code               2220671
_cod_database_fobs_code          2220671