Tetrakis(μ-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-pyridyloxyacetato)lanthanum(III)]
Liu, T.; Wang, Z.-W.; Wang, Y.-X.; Xie, Z.-P.; Acta Crystallographica Section E 63 (2007) m2020–m2021; doi:10.1107/S1600536807030917

data_2214266
_publ_section_title
Tetrakis(\m-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-pyridyloxyacetato)lanthanum(III)]
_journal_coeditor_code           HK2279
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2020
_journal_page_last               m2021
_journal_paper_doi               10.1107/S1600536807030917
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La2 (C7 H6 N O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H52 La2 N10 O18'
_chemical_formula_sum            'C66 H52 La2 N10 O18'
_chemical_formula_weight         1551.00
_chemical_name_systematic
;
Tetrakis(\m-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-
pyridyloxyacetato)lanthanum(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                 107.332(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.312(3)
_cell_length_b                   8.721(2)
_cell_length_c                   20.915(3)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.653
_cell_measurement_theta_min      2.421
_cell_volume                     3536.7(11)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27369
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0393
_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^)+(0.05P)^2^+0.9707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5008
_reflns_number_total             7585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2279.cif
_cod_data_source_block           I
_cod_original_cell_volume        3536.8(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214266
_cod_database_fobs_code          2214266