#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/36/2203670.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_2203670 loop_ _publ_author_name 'Schwendtner, Karolina' 'Kolitsch, Uwe' _publ_section_title ; Cs~2~Co^II^(C~2~O~4~)~2~.4H~2~O ; _journal_issue 5 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i69 _journal_page_last i71 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Cs2 Co (C2 O4)2 (H2 O)4' _chemical_formula_moiety 'Cs2 Co1 (H2 O)4 (C2 O4)2' _chemical_formula_sum 'C4 H8 Co Cs2 O12' _chemical_formula_weight 572.85 _chemical_name_common 'caesium cobalt oxalate hydrate' _chemical_name_systematic ' Dicaesium cobalt(II) dioxalate tetrahydrate' _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_primary isomor _cell_angle_alpha 90.00 _cell_angle_beta 128.09(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 16.949(3) _cell_length_b 7.3680(10) _cell_length_c 13.540(3) _cell_measurement_reflns_used 2582 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.577 _cell_measurement_theta_min 2.037 _cell_volume 1330.8(7) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor 1997)' _computing_data_collection 'COLLECT (Nonius, 2003)' _computing_data_reduction 'HKL SCALEPACK and DENZO (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'ATOMS (Shape Software, 1999); ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\y 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 0.0078 _diffrn_reflns_av_sigmaI/netI 0.0121 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 4679 _diffrn_reflns_theta_full 32.57 _diffrn_reflns_theta_max 32.57 _diffrn_reflns_theta_min 3.05 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.736 _exptl_absorpt_correction_T_max 0.545 _exptl_absorpt_correction_T_min 0.338 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(HKL SCALEPACK; Otwinowski & Minor, 1997)' _exptl_crystal_colour 'dark pink' _exptl_crystal_density_diffrn 2.859 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 1060 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.869 _refine_diff_density_min -0.933 _refine_ls_extinction_coef 0.00154(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 104 _refine_ls_number_reflns 2423 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0187 _refine_ls_R_factor_gt 0.0173 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.015P)^2^+2.66P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.0419 _reflns_number_gt 2290 _reflns_number_total 2423 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file wm6015.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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' 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' Cs Cs -0.3680 2.1192 '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' 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_type_symbol Cs 0.152947(9) 0.315208(16) 0.108849(10) 0.03098(5) Uani d . 1 Cs Co 0.0000 0.33315(4) 0.2500 0.02028(7) Uani d S 1 Co C1 0.12908(12) 0.1857(2) 0.49770(15) 0.0226(3) Uani d . 1 C C2 0.15826(11) 0.0875(2) 0.42282(14) 0.0219(3) Uani d . 1 C O1 0.06240(10) 0.30724(17) 0.43929(12) 0.0262(2) Uani d . 1 O O2 0.17079(11) 0.1360(3) 0.60733(12) 0.0386(3) Uani d . 1 O O3 0.22512(11) -0.0284(2) 0.47609(13) 0.0366(3) Uani d . 1 O O4 0.10792(10) 0.13303(18) 0.30847(11) 0.0266(2) Uani d . 1 O OW5 0.10313(10) 0.5237(2) 0.28168(14) 0.0331(3) Uani d . 1 O OW6 -0.03449(12) 0.1640(2) -0.15203(15) 0.0336(3) Uani d . 1 O H1 0.090(3) 0.627(5) 0.258(3) 0.059(9) Uiso d . 1 H H2 0.159(2) 0.534(4) 0.356(3) 0.049(8) Uiso d . 1 H H3 -0.072(2) 0.164(4) -0.135(3) 0.039(7) Uiso d . 1 H H4 -0.054(3) 0.082(5) -0.196(3) 0.065(10) Uiso d . 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 Cs 0.02999(7) 0.03478(7) 0.02809(7) -0.00206(4) 0.01787(5) -0.00132(4) Co 0.02094(13) 0.01943(13) 0.01884(13) 0.000 0.01145(11) 0.000 C1 0.0205(6) 0.0273(7) 0.0192(6) -0.0008(5) 0.0119(5) -0.0006(5) C2 0.0202(6) 0.0223(6) 0.0221(6) 0.0000(5) 0.0125(5) -0.0011(5) O1 0.0275(6) 0.0293(6) 0.0222(5) 0.0058(4) 0.0156(5) -0.0003(4) O2 0.0348(7) 0.0578(9) 0.0203(6) 0.0124(7) 0.0155(5) 0.0082(6) O3 0.0314(6) 0.0408(8) 0.0308(6) 0.0163(6) 0.0158(6) 0.0046(6) O4 0.0314(6) 0.0268(6) 0.0222(5) 0.0057(5) 0.0168(5) 0.0006(4) OW5 0.0248(6) 0.0273(6) 0.0326(7) -0.0037(5) 0.0104(5) 0.0058(5) OW6 0.0395(8) 0.0311(7) 0.0333(7) -0.0043(6) 0.0240(6) -0.0048(5) 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 Cs O2 7_556 3.108(2) yes Cs O3 4 3.1391(15) yes Cs OW6 . 3.157(2) yes Cs O1 2 3.2887(15) yes Cs OW5 . 3.3146(17) yes Cs O1 6_565 3.3193(14) yes Cs O2 6 3.3396(19) yes Cs O3 6 3.4503(17) yes Cs O4 . 3.4978(14) yes Co OW5 . 2.0701(14) yes Co OW5 2 2.0701(14) no Co O4 2 2.0881(13) no Co O4 . 2.0881(13) yes Co O1 2 2.0927(14) no Co O1 . 2.0927(14) yes C1 O2 . 1.242(2) yes C1 O1 . 1.265(2) yes C1 C2 . 1.554(2) yes C2 O3 . 1.235(2) yes C2 O4 . 1.268(2) yes OW5 H1 . 0.80(4) no OW5 H2 . 0.86(3) no OW6 H3 . 0.81(3) no OW6 H4 . 0.77(4) no 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 OW5 Co OW5 . 2 94.59(9) yes OW5 Co O4 . 2 171.00(5) yes OW5 Co O4 2 2 88.29(6) no OW5 Co O4 . . 88.29(6) yes OW5 Co O4 2 . 171.00(5) no O4 Co O4 2 . 90.15(8) yes OW5 Co O1 . 2 92.28(6) yes OW5 Co O1 2 2 94.81(6) yes O4 Co O1 2 2 78.96(5) yes O4 Co O1 . 2 93.59(6) yes OW5 Co O1 . . 94.81(6) no OW5 Co O1 2 . 92.28(6) no O4 Co O1 2 . 93.59(6) no O4 Co O1 . . 78.96(5) no O1 Co O1 2 . 169.53(7) yes O2 C1 O1 . . 125.88(16) yes O2 C1 C2 . . 117.82(15) yes O1 C1 C2 . . 116.27(14) yes O3 C2 O4 . . 125.44(16) yes O3 C2 C1 . . 119.19(15) yes O4 C2 C1 . . 115.36(14) yes Co OW5 H1 . . 125(2) no Cs OW5 H1 . . 107(2) no Co OW5 H2 . . 119(2) no Cs OW5 H2 . . 106.3(19) no H1 OW5 H2 . . 102(3) no Cs OW6 H3 . . 96(2) no Cs OW6 H4 . . 143(3) no H3 OW6 H4 . . 101(3) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag OW5 H1 OW6 5_565 0.80(4) 1.91(4) 2.685(2) 162(4) yes OW5 H2 O3 7_556 0.86(3) 1.88(3) 2.730(2) 172(3) yes OW6 H3 O2 2 0.81(3) 1.93(3) 2.733(2) 173(3) yes OW6 H4 O4 5 0.77(4) 1.99(4) 2.752(2) 177(4) yes _cod_database_code 2203670