#------------------------------------------------------------------------------ #$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/29/2002982.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002982 loop_ _publ_author_name 'Ng, Seik Weng' 'Hu, Sheng-Zhi' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' _publ_section_title ; Bis[hexaaquacerium(III)] tetraaquacopper(II) tetrasquarate dihydrate ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m28 _journal_page_last m30 _journal_paper_doi 10.1107/S1600536800018791 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Ce (H2 O)6]2 [Cu (H2 O)4] (C4 O4)4, 2H2 O' _chemical_formula_moiety 'Ce2, Cu, 4(C4 O4), 16(H2 O), 2(H2 O)' _chemical_formula_structural '2[Ce (H2 O)6], Cu (H2 O)4, 4(C4 O4), 2(H2 O)' _chemical_formula_sum 'C16 H36 Ce2 Cu O34' _chemical_formula_weight 1116.23 _chemical_name_systematic ; Bis[hexaaquacerium(III)] tetraaquacopper(II) tetrasquarate dihydrate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 111.5780(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.76850(10) _cell_length_b 32.23370(10) _cell_length_c 8.17300(10) _cell_measurement_reflns_used 8181 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.3 _cell_measurement_theta_min 1.3 _cell_volume 1658.17(3) _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean 8.33 _diffrn_measured_fraction_theta_full .983 _diffrn_measured_fraction_theta_max .983 _diffrn_measurement_device_type 'Siemens CCD area-detector' _diffrn_measurement_method \w _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 .075 _diffrn_reflns_av_sigmaI/netI .082 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 11717 _diffrn_reflns_theta_full 28.3 _diffrn_reflns_theta_max 28.3 _diffrn_reflns_theta_min 1.3 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.46 _exptl_absorpt_correction_T_max .874 _exptl_absorpt_correction_T_min .404 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 2.236 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 1098 _exptl_crystal_size_max .32 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .04 _refine_diff_density_max 1.16 _refine_diff_density_min -2.62 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.02 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 241 _refine_ls_number_reflns 4037 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.02 _refine_ls_R_factor_all .055 _refine_ls_R_factor_gt .043 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .105 _reflns_number_gt 3283 _reflns_number_total 4037 _reflns_threshold_expression I>2\s(I) _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. '_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2002982 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Ce1 .03834(4) .157242(8) .33368(3) .01030(10) Uani d . 1 . . Ce Cu1 .0000 .0000 .0000 .0149(2) Uani d S 1 . . Cu O1 .2688(6) .21840(10) .3781(5) .0240(10) Uani d . 1 . . O O2 .6819(6) .19640(10) .7230(5) .0220(10) Uani d . 1 . . O O3 .7566(6) .29400(10) .8134(5) .0210(10) Uani d . 1 . . O O4 .3831(6) .31700(10) .4447(5) .0210(10) Uani d . 1 . . O O5 .1014(6) -.01750(10) .2464(5) .0200(10) Uani d . 1 . . O O6 .0724(6) .07920(10) .3433(5) .0170(10) Uani d . 1 . . O O7 .3970(6) .06010(10) .7457(5) .0240(10) Uani d . 1 . . O O8 .3731(7) -.03800(10) .6492(5) .0230(10) Uani d . 1 . . O O1w -.0210(6) .20590(10) .0606(5) .0240(10) Uani d . 1 . . O O2w .3832(6) .13640(10) .5774(5) .0230(10) Uani d . 1 . . O O3w .2700(7) .13260(10) .1717(5) .0220(10) Uani d . 1 . . O O4w -.2479(6) .12970(10) .0479(5) .0220(10) Uani d . 1 . . O O5w -.2585(6) .12030(10) .4127(5) .0220(10) Uani d . 1 . . O O6w .0574(7) .1873(2) .6301(5) .0360(10) Uani d . 1 . . O O7w -.2125(7) .03790(10) .0340(5) .0230(10) Uani d . 1 . . O O8w .2776(6) .05180(10) .0558(5) .0220(10) Uani d . 1 . . O O9w -.1018(9) .10700(10) -.2044(6) .0420(10) Uani d . 1 . . O C1 .4081(8) .2393(2) .4942(7) .0160(10) Uani d . 1 . . C C2 .5891(8) .2296(2) .6506(7) .0150(10) Uani d . 1 . . C C3 .6268(8) .2733(2) .6887(7) .0160(10) Uani d . 1 . . C C4 .4542(8) .2834(2) .5248(7) .0140(10) Uani d . 1 . . C C5 .1698(8) .00440(10) .3830(6) .0110(10) Uani d . 1 . . C C6 .1654(8) .0478(2) .4274(7) .0130(10) Uani d . 1 . . C C7 .3072(9) .0388(2) .6108(7) .0160(10) Uani d . 1 . . C C8 .2975(8) -.0053(2) .5667(6) .0140(10) Uani d . 1 . . C H1w1 -.0359 .1890 -.0431 .050 Uiso d . 1 . . H H1w2 .1007 .2241 .0842 .050 Uiso d . 1 . . H H2w1 .4961 .1557 .6411 .050 Uiso d . 1 . . H H2w2 .4043 .1110 .6456 .050 Uiso d . 1 . . H H3w1 .2284 .1040 .1433 .050 Uiso d . 1 . . H H3w2 .2606 .1466 .0632 .050 Uiso d . 1 . . H H4w1 -.1948 .1381 -.0437 .050 Uiso d . 1 . . H H4w2 -.3660 .1480 .0389 .050 Uiso d . 1 . . H H5w1 -.2371 .0908 .3996 .060 Uiso d . 1 . . H H5w2 -.2181 .1246 .5394 .060 Uiso d . 1 . . H H6w1 .1537 .1704 .7237 .050 Uiso d . 1 . . H H6w2 -.0805 .1878 .6410 .050 Uiso d . 1 . . H H7w1 -.2825 .0541 -.0734 .050 Uiso d . 1 . . H H7w2 -.1426 .0568 .1302 .050 Uiso d . 1 . . H H8w1 .2896 .0599 -.0549 .050 Uiso d . 1 . . H H8w2 .4205 .0446 .1375 .050 Uiso d . 1 . . H H9w1 -.1272 .0770 -.1966 .050 Uiso d . 1 . . H H9w2 -.1473 .1137 -.3296 .050 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 Ce1 .0108(2) .0096(2) .0080(2) .00060(10) .00060(10) -.00050(10) Cu1 .0209(5) .0148(5) .0067(4) .0035(4) .0023(3) -.0004(3) O1 .024(2) .020(2) .019(2) -.011(2) -.002(2) -.006(2) O2 .023(2) .015(2) .021(2) .001(2) -.003(2) .001(2) O3 .023(2) .024(2) .014(2) -.013(2) .004(2) -.007(2) O4 .025(2) .013(2) .019(2) .002(2) .003(2) .001(2) O5 .032(2) .016(2) .008(2) .001(2) .004(2) -.001(2) O6 .021(2) .008(2) .017(2) .004(2) .002(2) .0030(10) O7 .032(2) .019(2) .012(2) -.004(2) -.002(2) -.004(2) O8 .030(2) .014(2) .018(2) .002(2) .000(2) .006(2) O1w .030(2) .024(2) .014(2) -.004(2) .004(2) .000(2) O2w .021(2) .013(2) .023(2) -.001(2) -.005(2) .001(2) O3w .031(2) .016(2) .024(2) .003(2) .016(2) .003(2) O4w .024(2) .025(2) .012(2) .002(2) .001(2) .000(2) O5w .025(2) .019(2) .024(2) .000(2) .013(2) -.002(2) O6w .022(2) .065(3) .016(2) .010(2) .001(2) -.004(2) O7w .035(2) .018(2) .016(2) .005(2) .009(2) -.003(2) O8w .022(2) .025(2) .015(2) -.001(2) .003(2) -.002(2) O9w .075(4) .030(3) .026(3) .012(2) .025(3) .006(2) C1 .015(3) .021(3) .011(2) -.005(2) .004(2) -.003(2) C2 .017(3) .014(3) .015(3) -.004(2) .007(2) -.001(2) C3 .015(3) .021(3) .013(3) -.003(2) .007(2) -.001(2) C4 .017(3) .016(3) .011(3) -.003(2) .006(2) -.002(2) C5 .013(2) .009(2) .012(2) -.003(2) .007(2) .002(2) C6 .014(3) .013(2) .012(2) .002(2) .007(2) .002(2) C7 .020(3) .019(3) .009(2) -.002(2) .006(2) .000(2) C8 .016(3) .017(3) .008(2) -.002(2) .003(2) .000(2) 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' Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ce Ce -.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'