#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2101640.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_2101640 loop_ _publ_author_name ' LEE, CHI-RUNG; WANG, CHIH-CHIEH AND WANG, YU ' _publ_section_title ; STRUCTURAL RELATIONSHIP OF VARIOUS SQUARATES ; _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 966 _journal_page_last 975 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety '[Co (C4 O4 )(H2 O)4 ]' _chemical_formula_sum 'C4 H8 Co O8' _chemical_formula_weight 243.03 _chemical_name_systematic ; ? #Insert the chemical name here. ; _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' _cell_angle_alpha 90.0 _cell_angle_beta 99.412(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.9667(19) _cell_length_b 13.356(3) _cell_length_c 6.7119(16) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298 _cell_measurement_theta_max 25.34 _cell_measurement_theta_min 10.50 _cell_volume 793.0(3) _computing_data_reduction ' NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_molecular_graphics ' NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_publication_material ' NRCVAX TABLES (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_structure_refinement ' NRCVAX LSTSQ (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_structure_solution ' NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)' _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Nonius CAD-4 ' _diffrn_measurement_method '\q/2\q b/P/b ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4351 _diffrn_reflns_theta_max 50.00 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 1.0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.17 _exptl_absorpt_correction_T_max 0.693 _exptl_absorpt_correction_T_min 0.550 _exptl_absorpt_correction_type 'Gaussian integration' _exptl_crystal_colour 'pale pink' _exptl_crystal_density_diffrn 2.036 _exptl_crystal_description rectangle _exptl_crystal_F_000 492 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.59 _refine_diff_density_min -0.92 _refine_ls_extinction_coef 3.436(86)x10^3^ _refine_ls_extinction_method 'Secondary (Larson, 1970)' _refine_ls_goodness_of_fit_obs 2.68 _refine_ls_hydrogen_treatment 'H atoms placed in calculated positions' _refine_ls_matrix_type atomblock _refine_ls_number_parameters 66 _refine_ls_number_reflns 2425 _refine_ls_R_factor_all 0.079 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/\s^2^(F) _refine_ls_wR_factor_all 0.030 _refine_ls_wR_factor_obs 0.029 _reflns_number_observed 2425 _reflns_number_total 4139 _reflns_observed_criterion 'Inet > 2.0\s(Inet)' _[local]_cod_data_source_file oa0002.cif _[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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2101640 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,-z -x,y,1/2-z x,-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 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 _atom_site_aniso_type_symbol Co 0.01441(9) 0.01203(8) 0.02205(11) -0.00325(8) 0.00238(7) 0.00088(10) Co O1 0.0182(4) 0.0115(3) 0.0362(6) -0.0028(3) 0.0045(4) 0.0011(4) O O2 0.0166(3) 0.0180(4) 0.0442(6) 0.0009(3) 0.0077(4) 0.0003(5) O O3 0.0281(5) 0.0186(4) 0.0376(7) -0.0017(4) 0.0103(5) -0.0004(4) O O4 0.0324(5) 0.0326(6) 0.0276(6) -0.0144(5) -0.0031(5) 0.0082(5) O C1 0.0154(4) 0.0129(4) 0.0191(5) -0.0020(3) 0.0030(4) 0.0005(4) C C2 0.0161(4) 0.0130(4) 0.0217(5) -0.0016(3) 0.0038(4) 0.0004(4) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_refinement_flags _atom_site_type_symbol Co 0.75000 0.25000 0.00000 0.01623(9) Uani S Co O1 0.55349(10) 0.16663(7) -0.00852(18) 0.0220(4) Uani . O O2 0.25228(11) 0.04160(7) -0.0029(2) 0.0260(5) Uani . O O3 0.62551(12) 0.36978(8) 0.09844(19) 0.0276(5) Uani . O O4 0.81876(13) 0.21181(9) 0.29927(19) 0.0318(5) Uani . O C1 0.52634(13) 0.07496(8) -0.0035(2) 0.0158(4) Uani . C C2 0.38806(13) 0.01830(9) -0.0017(2) 0.0169(5) Uani . C H1 0.656 0.432 0.049 0.057(7) Uiso . H H2 0.650 0.361 0.241 0.111(12) Uiso . H H3 0.909 0.244 0.365 0.065(8) Uiso . H H4 0.797 0.148 0.354 0.066(8) Uiso . H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co 0.299 0.973 'International Tables Vol. IV Table 2.2B' O 0.008 0.006 'International Tables Vol. IV Table 2.2B' C 0.002 0.002 'International Tables Vol. IV Table 2.2B' H 0.000 0.000 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 3 -1 -1 1 -1 -1 3 1 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 _geom_angle_publ_flag O1 Co O1 ? 4_655 179.9 no O1 Co O3 ? ? 85.72(4) no O1 Co O3 ? 4_655 94.28(4) no O1 Co O4 ? ? 90.65(5) no O1 Co O4 ? 4_655 89.35(5) no O1 Co O3 4_655 ? 94.28(4) no O1 Co O3 4_655 4_655 85.72(4) no O1 Co O4 4_655 ? 89.35(5) no O1 Co O4 4_655 4_655 90.65(5) no O3 Co O3 ? 4_655 180.0 no O3 Co O4 ? ? 88.39(5) no O3 Co O4 ? 4_655 91.61(5) no O3 Co O4 4_655 ? 91.61(5) no O3 Co O4 4_655 4_655 88.39(5) no O4 Co O4 ? 4_655 180.0 no Co O1 C1 ? ? 133.82(8) no Co O3 H1 ? ? 110.82(8) no Co O3 H2 ? ? 99.96(8) no H1 O3 H2 ? ? 115.46(12) no Co O4 H3 ? ? 115.73(9) no Co O4 H4 ? ? 122.92(9) no H3 O4 H4 ? ? 115.34(12) no O1 C1 C2 ? ? 132.84(11) no O1 C1 C2 ? 2_655 137.07(11) no C2 C1 C2 ? 2_655 90.09(9) no O2 C2 C1 ? ? 134.29(11) no O2 C2 C1 ? 2_655 135.80(11) no C1 C2 C1 ? 2_655 89.91(9) no 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 Co O1 ? 2.0772(9) no Co O1 4_655 2.0772(9) no Co O3 ? 2.1173(11) no Co O3 4_655 2.1173(11) no Co O4 ? 2.0664(13) no Co O4 4_655 2.0664(13) no O1 C1 ? 1.2500(14) no O2 C2 ? 1.2553(16) no O3 H1 ? 0.9540(11) no O3 H2 ? 0.9567(13) no O4 H3 ? 0.9560(11) no O4 H4 ? 0.9560(11) no C1 C2 ? 1.4544(16) no C1 C2 2_655 1.4605(17) no C2 C1 2_655 1.4605(17) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O2 H1 1.7602(10) 3_445 no H1 O2 1.7602(10) 3_555 no H1 H2 1.6156(3) ? no H3 H4 1.6156(3) ? no