#------------------------------------------------------------------------------ #$Date: 2017-02-22 10:55:30 +0200 (Wed, 22 Feb 2017) $ #$Revision: 192456 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/81/2218152.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_2218152 loop_ _publ_author_name 'Huang, G. S.' _publ_section_title ; Diaquabis(pyridine-2-carboxylato-\k^2^N,O)cobalt(II) ; _journal_coeditor_code HK2450 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m685 _journal_page_last m686 _journal_paper_doi 10.1107/S1600536808010507 _journal_volume 64 _journal_year 2008 _chemical_formula_iupac '[Co (C6 H4 N O2)2 (H2 O)2]' _chemical_formula_moiety 'C12 H12 Co N2 O6' _chemical_formula_sum 'C12 H12 Co N2 O6' _chemical_formula_weight 339.17 _chemical_name_systematic ; Diaquabis(pyridine-2-carboxylato-\k^2^N,O)cobalt(II) ; _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 105.985(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.7401(3) _cell_length_b 8.9994(6) _cell_length_c 14.9211(3) _cell_measurement_reflns_used 2863 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 23.777 _cell_measurement_theta_min 2.595 _cell_volume 1515.52(11) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction 'SAINT (Siemens, 1996)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _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 0.0418 _diffrn_reflns_av_sigmaI/netI 0.0618 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 9384 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 1.96 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.159 _exptl_absorpt_correction_T_max 0.9181 _exptl_absorpt_correction_T_min 0.7700 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 692 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.829 _refine_diff_density_min -0.623 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 2926 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0597 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.152P)^2^+0.1958P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2010 _refine_ls_wR_factor_ref 0.2269 _reflns_number_gt 2065 _reflns_number_total 2926 _reflns_threshold_expression I>2\s(I) _cod_data_source_file hk2450.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2218152 _cod_database_fobs_code 2218152 _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 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: Acta Cryst. E 68 (2012) e14--e15 http://journals.iucr.org/e/issues/2012/07/00/me0451/index.html http://journals.iucr.org/e/issues/2012/07/00/me0451/me0451.pdf doi:10.1107/S1600536811037603 (http://dx.doi.org/10.1107/S1600536811037603) Andrius Merkys 2017-02-20 ; 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_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'