Tetrakis[μ-(2-pyridyloxy)acetato-κ^2^<i>O</i>:<i>O</i>']bis{(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')[(2-pyridyloxy)acetato-κ<i>O</i>]neodymium(III)}
Liu, T.; Wang, Z.-W.; Wang, Y.-X.; Xie, Z.-P.; Acta Crystallographica Section E 63 (2007) m2196–m2197; doi:10.1107/S1600536807035349

data_2214740
_publ_section_title
Tetrakis[\m-(2-pyridyloxy)acetato-\k^2^<i>O</i>:<i>O</i>']bis{(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')[(2-pyridyloxy)acetato-\k<i>O</i>]neodymium(III)}
_journal_coeditor_code           HK2296
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2196
_journal_page_last               m2197
_journal_paper_doi               10.1107/S1600536807035349
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Nd2 (C7 H6 N O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H52 N10 Nd2 O18'
_chemical_formula_sum            'C66 H52 N10 Nd2 O18'
_chemical_formula_weight         1561.66
_chemical_name_systematic
;
Tetrakis[\m-(2-pyridyloxy)acetato-\k^2^O:O']bis{(1,10-phenanthroline-\
\k^2^N,N')[(2-pyridyloxy)acetato-\kO]neodymium(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.207(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.1233(11)
_cell_length_b                   8.3987(12)
_cell_length_c                   20.6864(13)
_cell_measurement_reflns_used    8971
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.029
_cell_measurement_theta_min      2.573
_cell_volume                     3339.7(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       24
_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       -25
_diffrn_reflns_number            25069
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                4723
_reflns_number_total             6771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2296.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214740
_cod_database_fobs_code          2214740