#------------------------------------------------------------------------------ #$Date: 2016-02-20 16:35:30 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176787 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/42/2214262.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_2214262 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')copper(II) dinitrate dihydrate ; _journal_coeditor_code HK2273 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1887 _journal_page_last m1888 _journal_paper_doi 10.1107/S1600536807028255 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Cu (C12 H8 N2)2 (C2 H4 N2 O4)] (N O3)2, 2H2 O' _chemical_formula_moiety 'C26 H20 Cu N6 O4 2+, 2(N O3 -), 2(H2 O)' _chemical_formula_sum 'C26 H24 Cu N8 O12' _chemical_formula_weight 704.07 _chemical_name_systematic ; (Dihydroxyglyoxime-\k^2^N,N')bis(1,10-phenanthroline-\k^2^N,N')copper(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 _cell_angle_beta 95.897(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.9108(7) _cell_length_b 12.011(3) _cell_length_c 18.338(4) _cell_measurement_reflns_used 5663 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 24.867 _cell_measurement_theta_min 2.218 _cell_volume 3047.7(10) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_data_reduction APEX2 _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 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 0.0407 _diffrn_reflns_av_sigmaI/netI 0.0861 _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 19706 _diffrn_reflns_theta_full 26.35 _diffrn_reflns_theta_max 26.35 _diffrn_reflns_theta_min 2.03 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.793 _exptl_absorpt_correction_T_max 0.8711 _exptl_absorpt_correction_T_min 0.7980 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.534 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1444 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.785 _refine_diff_density_min -0.606 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 444 _refine_ls_number_reflns 6028 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.004 _refine_ls_R_factor_all 0.0808 _refine_ls_R_factor_gt 0.0450 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1590 _refine_ls_wR_factor_ref 0.1670 _reflns_number_gt 3118 _reflns_number_total 6028 _reflns_threshold_expression I>2\s(I) _cod_data_source_file hk2273.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\