#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/05/2210535.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_2210535 loop_ _publ_author_name 'Liu, Ju-Tao' 'Fan, Sheng-Di' _publ_section_title ; Tetraaqua(1,10-phenanthroline-\k^2^N,N')nickel(II) naphthalene-1,5-disulfonate dihydrate ; _journal_coeditor_code CI2151 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2507 _journal_page_last m2508 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '[Ni (C12 H8 N2) (H2 O)4] (C10 H6 O6 S2), 2H2 O' _chemical_formula_moiety 'C12 H16 N2 Ni O4 2+, C10 H6 O6 S2 2-, 2H2 O' _chemical_formula_sum 'C22 H26 N2 Ni O12 S2' _chemical_formula_weight 633.28 _chemical_name_systematic ; Tetraaqua(1,10-phenanthroline-\k^2^N,N')nickel(II) naphthalene-1,5-disulfonate dihydrate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 124.576(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 20.562(3) _cell_length_b 12.4311(19) _cell_length_c 12.5373(18) _cell_measurement_reflns_used 3328 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 26.3028 _cell_measurement_theta_min 3.2747 _cell_volume 2638.6(7) _computing_cell_refinement 'SAINT (Bruker, 1998)' _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL (Bruker, 1998)' _computing_publication_material SHELXTL _computing_structure_refinement SHELXL97 _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 294(2) _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker SMART APEX 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 0.0301 _diffrn_reflns_av_sigmaI/netI 0.0347 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7257 _diffrn_reflns_theta_full 26.41 _diffrn_reflns_theta_max 26.41 _diffrn_reflns_theta_min 2.03 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.960 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8912 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 1998)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.594 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1312 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.805 _refine_diff_density_min -0.417 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 2677 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0357 _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^)+(0.0502P)^2^+1.2664P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0891 _refine_ls_wR_factor_ref 0.0957 _reflns_number_gt 2167 _reflns_number_total 2677 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ci2151.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). '_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times). '_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _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\