#------------------------------------------------------------------------------ #$Date: 2020-03-17 11:09:09 +0000 (Tue, 17 Mar 2020) $ #$Revision: 249437 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214492.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_2214492 loop_ _publ_author_name 'Liu, T.' 'Wang, Z.-W.' 'Wang, Y.-X.' 'Xie, Z.-P.' _publ_section_title ;(Dihydroxyglyoxime-\k^2^N,N')bis(1,10-phenanthroline-\k^2^N,N')manganese(II) dinitrate dihydrate ; _journal_coeditor_code AT2344 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2198 _journal_page_last m2199 _journal_paper_doi 10.1107/S1600536807035076 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Mn (C12 H8 N2)2 (C2 H4 N2 O4)] (N O3)2, 2H2 O' _chemical_formula_moiety 'C26 H20 Mn N6 O4 2+, 2(N O3 -), 2(H2 O)' _chemical_formula_sum 'C26 H24 Mn N8 O12' _chemical_formula_weight 695.47 _chemical_name_systematic ; (Dihydroxyglyoxime-\k^2^N,N')bis(1,10-phenanthroline-\ \k^2^N,N')manganese(II) dinitrate dihydrate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 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 96.228(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.913(2) _cell_length_b 11.998(5) _cell_length_c 18.131(3) _cell_measurement_reflns_used 5592 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 25.027 _cell_measurement_theta_min 2.118 _cell_volume 3008.7(14) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'APEX2 (Bruker, 2005)' _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 0.970 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device_type 'Bruker APEX II 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 0.0411 _diffrn_reflns_av_sigmaI/netI 0.0889 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 20095 _diffrn_reflns_theta_full 26.70 _diffrn_reflns_theta_max 26.70 _diffrn_reflns_theta_min 2.04 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.516 _exptl_absorpt_correction_T_max 0.9124 _exptl_absorpt_correction_T_min 0.8614 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1428 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.645 _refine_diff_density_min -0.490 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 444 _refine_ls_number_reflns 6179 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 0.996 _refine_ls_R_factor_all 0.0996 _refine_ls_R_factor_gt 0.0512 _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^)+(0.0806P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1584 _refine_ls_wR_factor_ref 0.1660 _reflns_number_gt 3132 _reflns_number_total 6179 _reflns_threshold_expression I>2sigma(I) _cod_data_source_file at2344.cif _cod_data_source_block I _cod_original_cell_volume 3008.6(14) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2214492 _cod_database_fobs_code 2214492 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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\