#------------------------------------------------------------------------------ #$Date: 2016-02-20 16:35:30 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176787 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/42/2214266.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2214266 loop_ _publ_author_name 'Liu, T.' 'Wang, Z.-W.' 'Wang, Y.-X.' 'Xie, Z.-P.' _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_error_flag retracted _cod_error_source original _cod_error_description ; This file does not describe any real compound and was retracted by the authors. The previously deposited coordinates can be reviewed in older revisions of this file or in the COD database retracted/ subdirectory, http://www.crystallography.net/retracted/. The precise reasons for the retraction and other circumstances are extensively discussed in the Acta Cryst. E editorial: William T. A. Harrison, Jim Simpson and Matthias Weil, Acta Cryst. E 66 (2010) e1--e2 http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html http://journals.iucr.org/e/issues/2010/01/00/me0406/me0406.pdf doi:10.1107/S1600536809051757 (http://dx.doi.org/10.1107/S1600536809051757) Saulius Gra\