#------------------------------------------------------------------------------ #$Date: 2016-02-20 16:35:30 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176787 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214494.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_2214494 loop_ _publ_author_name 'Zhong, H.' 'Yang, X.-M.' 'Luo, Q.-Y.' 'Xu, Y.-P.' _publ_section_title (1,10-Phenanthroline-\k^2^N,N')tris(3-phenylpropanoato-\kO)neodymium(III) _journal_coeditor_code AT2346 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2209 _journal_page_last m2210 _journal_paper_doi 10.1107/S1600536807035350 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Nd (C9 H9 O2)3 (C12 H8 N2)]' _chemical_formula_moiety 'C39 H35 N2 Nd O6' _chemical_formula_sum 'C39 H35 N2 Nd O6' _chemical_formula_weight 771.93 _chemical_name_systematic ; (1,10-Phenanthroline-\k^2^N,N')tris(3-phenylpropanoato- \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 SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 106.903(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 19.9971(13) _cell_length_b 8.7352(14) _cell_length_c 20.9978(12) _cell_measurement_reflns_used 8997 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 26.521 _cell_measurement_theta_min 2.478 _cell_volume 3509.4(7) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'APEX2 (Bruker, 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 APEXII 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 0.0425 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _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 25068 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.03 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.528 _exptl_absorpt_correction_T_max 0.8862 _exptl_absorpt_correction_T_min 0.6317 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plane _exptl_crystal_F_000 1564 _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.386 _refine_diff_density_min -1.120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 373 _refine_ls_number_reflns 6782 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0434 _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^)+(0.1501P)^2^+0.285P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1719 _refine_ls_wR_factor_ref 0.1880 _reflns_number_gt 4739 _reflns_number_total 6782 _reflns_threshold_expression I>2\s(I) _cod_data_source_file at2346.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\