#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011003.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_2011003 loop_ _publ_author_name 'John Burgess' 'John Fawcett' 'David R. Russell' 'Syeda R. Gilani' _publ_section_title ; Monomeric bis(2,4-pentanedionato)cobalt(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 649 _journal_page_last 650 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Co(C5 H7 O2)2]' _chemical_formula_moiety 'C10 H14 Co O4' _chemical_formula_sum 'C10 H14 Co O4' _chemical_formula_weight 257.14 _chemical_name_systematic ; Bis-(2,4-pentanedionato)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' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 92.22(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 10.276(2) _cell_length_b 4.6770(10) _cell_length_c 11.296(2) _cell_measurement_reflns_used 36 _cell_measurement_temperature 190(2) _cell_measurement_theta_max 12.35 _cell_measurement_theta_min 5.71 _cell_volume 542.49(18) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics SHELXL97 _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 190(2) _diffrn_measured_fraction_theta_full .994 _diffrn_measured_fraction_theta_max .994 _diffrn_measurement_device_type 'Bruker P4 diffractometer' _diffrn_measurement_method 'omega scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0273 _diffrn_reflns_av_sigmaI/netI .0261 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1410 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.63 _diffrn_standards_decay_% <1 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.572 _exptl_absorpt_correction_T_max .91 _exptl_absorpt_correction_T_min .55 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; 548 psi scan data (XEMP; SHELXL-97), merging R 0.123 before correction and 0.044 after correction ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.574 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 266 _exptl_crystal_size_max .52 _exptl_crystal_size_mid .26 _exptl_crystal_size_min .08 _refine_diff_density_max .976 _refine_diff_density_min -1.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 72 _refine_ls_number_reflns 956 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all .0626 _refine_ls_R_factor_gt .0515 _refine_ls_shift/su_max .005 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.1697P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1397 _reflns_number_gt 787 _reflns_number_total 956 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gd1084.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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. '_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011003 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_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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co1 .0000 .0000 .0000 .0220(3) Uani d S 1 . . Co O1 .0653(3) .1985(6) -.1343(2) .0326(7) Uani d . 1 . . O O2 -.1620(2) .2035(6) -.0066(2) .0324(7) Uani d . 1 . . O C3 -.1896(4) .4165(10) -.0727(3) .0296(9) Uani d . 1 . . C C4 .0106(4) .4108(10) -.1859(3) .0304(9) Uani d . 1 . . C C5 -.1085(4) .5257(9) -.1590(4) .0328(10) Uani d . 1 . . C H5 -.1311 .7141 -.2028 .039 Uiso d R 1 . . H C6 -.3173(4) .5573(11) -.0526(4) .0397(11) Uani d . 1 . . C H6A -.3751 .4224 -.0179 .060 Uiso calc R 1 . . H H6B -.3548 .6230 -.1268 .060 Uiso calc R 1 . . H H6C -.3041 .7169 .0000 .060 Uiso calc R 1 . . H C7 .0859(5) .5440(10) -.2832(4) .0411(12) Uani d . 1 . . C H7A .1210 .7242 -.2567 .062 Uiso calc R 1 . . H H7B .0291 .5737 -.3516 .062 Uiso calc R 1 . . H H7C .1558 .4192 -.3035 .062 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 .0137(4) .0270(5) .0253(5) .0031(3) .0013(3) .0043(3) O1 .0246(13) .0372(17) .0364(14) .0032(13) .0041(11) .0021(12) O2 .0230(14) .0366(16) .0376(14) .0002(13) .0015(11) .0059(12) C3 .022(2) .035(2) .032(2) -.0016(18) -.0057(16) -.0033(18) C4 .029(2) .032(2) .0293(19) -.0022(19) -.0035(17) -.0002(17) C5 .027(2) .037(3) .034(2) .0050(18) -.0012(17) .0064(17) C6 .026(2) .053(3) .041(2) .008(2) -.0002(18) .002(2) C7 .035(3) .050(3) .038(2) .001(2) .006(2) .009(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 O2 . 1.917(3) ? Co1 O2 3 1.917(3) ? Co1 O1 . 1.921(3) ? Co1 O1 3 1.921(3) ? O1 C4 . 1.272(5) ? O2 C3 . 1.271(5) ? C3 C5 . 1.403(6) ? C3 C6 . 1.493(6) ? C4 C5 . 1.381(6) ? C4 C7 . 1.504(6) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O2 Co1 O2 . 3 180.00(7) O2 Co1 O1 . . 93.38(11) O2 Co1 O1 3 . 86.62(11) O2 Co1 O1 . 3 86.62(11) O2 Co1 O1 3 3 93.38(11) O1 Co1 O1 . 3 180.00(16) C4 O1 Co1 . . 125.2(3) C3 O2 Co1 . . 125.9(3) O2 C3 C5 . . 124.6(4) O2 C3 C6 . . 115.7(4) C5 C3 C6 . . 119.6(4) O1 C4 C5 . . 125.7(4) O1 C4 C7 . . 115.3(4) C5 C4 C7 . . 119.1(4) C4 C5 C3 . . 124.5(4)