#------------------------------------------------------------------------------ #$Date: 2020-03-17 11:09:09 +0000 (Tue, 17 Mar 2020) $ #$Revision: 249437 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/42/2214265.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_2214265 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(phenoxyacetato)-\kO;\kO;\kO,O'-neodymium(III) _journal_coeditor_code HK2277 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2019 _journal_paper_doi 10.1107/S1600536807030371 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Nd (C8 H7 O3)3 (C12 H8 N2)]' _chemical_formula_moiety 'C36 H29 N2 Nd O9' _chemical_formula_sum 'C36 H29 N2 Nd O9' _chemical_formula_weight 777.85 _chemical_name_systematic ; (1,10-Phenanthroline-\k^2^N,N')tris(phenoxyacetato)-\kO;\kO;\kO,O'- 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 _cell_angle_beta 106.997(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.103(5) _cell_length_b 8.5028(17) _cell_length_c 20.7887(14) _cell_measurement_reflns_used 9077 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 26.948 _cell_measurement_theta_min 2.504 _cell_volume 3398.2(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 0.985 _diffrn_measured_fraction_theta_max 0.985 _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 0.0410 _diffrn_reflns_av_sigmaI/netI 0.0435 _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 -26 _diffrn_reflns_number 25585 _diffrn_reflns_theta_full 26.50 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_min 2.05 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.585 _exptl_absorpt_correction_T_max 0.8850 _exptl_absorpt_correction_T_min 0.6261 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _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 1.037 _refine_diff_density_min -0.634 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 403 _refine_ls_number_reflns 6951 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0605 _refine_ls_R_factor_gt 0.0409 _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^)+(0.0646P)^2^+0.9706P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1045 _refine_ls_wR_factor_ref 0.1124 _reflns_number_gt 4794 _reflns_number_total 6951 _reflns_threshold_expression I>2\s(I) _cod_data_source_file hk2277.cif _cod_data_source_block I _cod_original_cell_volume 3398.3(11) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2214265 _cod_database_fobs_code 2214265 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy . . . . . . . . . . loop_ _cod_entry_issue_id _cod_entry_issue_origin _cod_entry_issue_severity _cod_entry_issue_description _cod_entry_issue_author _cod_entry_issue_date 1 original retraction ; 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 Subversion repository, svn://www.crystallography.net/cod/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\