#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/48/2204850.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_2204850 loop_ _publ_author_name 'Nika, Wassiliki' 'Pantenburg, Ingo' 'Meyer, Gerd' _publ_section_title ; Poly[[[triaquaerbium(III)]-\m~3~-succinato] chloride dihydrate] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m138 _journal_page_last m140 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Er (C4 H4 O4) (H2 O)3] Cl , 2H2 O' _chemical_formula_moiety 'C4 H10 Er O7 + , Cl - , 2 H2 O' _chemical_formula_sum 'C4 H14 Cl Er O9' _chemical_formula_weight 408.86 _chemical_name_common ; Poly[[[triaquaerbium(III)]-\m~3~-succinato] chloride dihydrate] ; _chemical_name_systematic ; Poly[[[triaquaerbium(III)]-\m~3~-succinato] chloride dihydrate] ; _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90 _cell_angle_beta 109.954(17) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.047(2) _cell_length_b 11.6893(14) _cell_length_c 7.8244(12) _cell_measurement_reflns_used 5000 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.04 _cell_measurement_theta_min 2.41 _cell_volume 1121.7(3) _computing_cell_refinement 'IPDS program system' _computing_data_collection 'IPDS program system (Stoe & Cie, 1996)' _computing_data_reduction 'IPDS program system' _computing_molecular_graphics 'DIAMOND (Brandenburg, 1996)' _computing_publication_material 'CIF-Editor (Wieczorrek, 2004)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Stoe IPDS I' _diffrn_measurement_method \f _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 0.0394 _diffrn_reflns_av_sigmaI/netI 0.0252 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 6684 _diffrn_reflns_theta_full 28.04 _diffrn_reflns_theta_max 28.04 _diffrn_reflns_theta_min 2.41 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.748 _exptl_absorpt_correction_T_max 0.370 _exptl_absorpt_correction_T_min 0.308 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ;[X-RED (Stoe & Cie, 2001); crystal shape optimized by X-SHAPE (Stoe & Cie, 1999)] ; _exptl_crystal_colour 'light pink' _exptl_crystal_density_diffrn 2.421 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 780 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.076 _refine_diff_density_min -0.771 _refine_ls_extinction_coef 0.0022(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 1348 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.0237 _refine_ls_R_factor_gt 0.0202 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.0511 _reflns_number_gt 1234 _reflns_number_total 1348 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cf6390.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_original_cell_volume 1121.6(3) _cod_database_code 2204850 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' H H 0.0000 0.0000 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 '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 Er1 1.0000 0.055401(19) 0.7500 0.01014(10) Uani d S 1 Er C1 1.1357(3) -0.1338(3) 0.9504(5) 0.0117(7) Uani d . 1 C O11 1.1311(2) -0.0985(2) 0.7967(4) 0.0190(6) Uani d . 1 O O12 1.0729(2) -0.0890(2) 1.0270(4) 0.0168(5) Uani d . 1 O C2 1.2164(3) -0.2242(3) 1.0525(5) 0.0161(7) Uani d . 1 C H2A 1.1768 -0.2851 1.0869 0.042(12) Uiso calc R 1 H H2B 1.2656 -0.1905 1.1636 0.042(12) Uiso calc R 1 H O2 1.0000 0.2559(4) 0.7500 0.0296(11) Uani d SD 1 O O3 0.8403(3) 0.1303(3) 0.5313(4) 0.0209(6) Uani d D 1 O O4 0.6308(3) 0.0783(4) 0.4887(6) 0.0393(9) Uani d D 1 O Cl1 1.0000 -0.37771(16) 0.7500 0.0386(4) Uani d S 1 Cl H3 1.047(3) 0.298(4) 0.815(6) 0.019(12) Uiso d D 1 H H4 0.605(6) 0.085(6) 0.570(8) 0.05(2) Uiso d D 1 H H5 0.602(6) 0.021(4) 0.433(10) 0.06(2) Uiso d D 1 H H6 0.831(5) 0.126(6) 0.423(3) 0.040(18) Uiso d D 1 H H7 0.780(2) 0.116(4) 0.532(7) 0.018(12) Uiso d 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 Er1 0.01051(13) 0.01088(13) 0.01024(14) 0.000 0.00511(8) 0.000 C1 0.0109(17) 0.0129(15) 0.0122(18) 0.0037(12) 0.0050(14) 0.0001(12) O11 0.0229(15) 0.0229(13) 0.0131(14) 0.0069(11) 0.0087(11) 0.0035(11) O12 0.0162(14) 0.0175(12) 0.0189(15) 0.0059(10) 0.0088(11) 0.0001(10) C2 0.0162(18) 0.0189(17) 0.0140(19) 0.0089(14) 0.0062(15) 0.0046(14) O2 0.029(2) 0.018(2) 0.030(3) 0.000 -0.005(2) 0.000 O3 0.0182(15) 0.0269(14) 0.0179(16) 0.0030(12) 0.0067(12) -0.0003(11) O4 0.0268(19) 0.047(2) 0.044(2) -0.0086(16) 0.0120(17) -0.0029(18) Cl1 0.0345(9) 0.0371(9) 0.0430(11) 0.000 0.0117(8) 0.000 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 Er1 O12 6 2.289(3) yes Er1 O12 5_757 2.289(3) no Er1 O2 . 2.344(4) yes Er1 O3 2_756 2.367(3) no Er1 O3 . 2.367(3) yes Er1 O11 2_756 2.423(3) no Er1 O11 . 2.423(3) yes Er1 O12 2_756 2.654(3) no Er1 O12 . 2.654(3) yes Er1 C1 2_756 2.931(3) no Er1 C1 . 2.931(3) no C1 O11 . 1.254(5) yes C1 O12 . 1.280(4) yes C1 C2 . 1.513(5) yes O12 Er1 5_757 2.289(3) no C2 C2 7_747 1.518(7) yes C2 H2A . 0.970 no C2 H2B . 0.970 no O2 H3 . 0.809(19) no O3 H6 . 0.82(2) no O3 H7 . 0.80(2) no O4 H4 . 0.81(2) no O4 H5 . 0.81(2) 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 O12 Er1 O12 6 5_757 160.26(14) no O12 Er1 O2 6 . 80.13(7) no O12 Er1 O2 5_757 . 80.13(7) no O12 Er1 O3 6 2_756 89.73(10) no O12 Er1 O3 5_757 2_756 82.99(11) no O2 Er1 O3 . 2_756 68.29(8) no O12 Er1 O3 6 . 82.99(10) no O12 Er1 O3 5_757 . 89.73(10) no O2 Er1 O3 . . 68.29(8) no O3 Er1 O3 2_756 . 136.58(15) no O12 Er1 O11 6 2_756 117.92(9) no O12 Er1 O11 5_757 2_756 77.66(10) no O2 Er1 O11 . 2_756 137.94(7) no O3 Er1 O11 2_756 2_756 141.80(10) no O3 Er1 O11 . 2_756 76.32(11) no O12 Er1 O11 6 . 77.66(10) no O12 Er1 O11 5_757 . 117.92(9) no O2 Er1 O11 . . 137.94(7) no O3 Er1 O11 2_756 . 76.32(11) no O3 Er1 O11 . . 141.80(10) no O11 Er1 O11 2_756 . 84.12(15) no O12 Er1 O12 6 2_756 67.22(10) no O12 Er1 O12 5_757 2_756 127.24(10) no O2 Er1 O12 . 2_756 129.49(6) no O3 Er1 O12 2_756 2_756 143.85(10) no O3 Er1 O12 . 2_756 70.31(10) no O11 Er1 O12 2_756 2_756 50.71(9) no O11 Er1 O12 . 2_756 71.88(10) no O12 Er1 O12 6 . 127.24(10) no O12 Er1 O12 5_757 . 67.22(10) no O2 Er1 O12 . . 129.49(6) no O3 Er1 O12 2_756 . 70.31(10) no O3 Er1 O12 . . 143.85(10) no O11 Er1 O12 2_756 . 71.88(10) no O11 Er1 O12 . . 50.71(9) no O12 Er1 O12 2_756 . 101.03(12) no O12 Er1 C1 6 2_756 93.08(10) no O12 Er1 C1 5_757 2_756 101.83(10) no O2 Er1 C1 . 2_756 139.00(7) no O3 Er1 C1 2_756 2_756 152.60(10) no O3 Er1 C1 . 2_756 70.76(11) no O11 Er1 C1 2_756 2_756 24.84(10) no O11 Er1 C1 . 2_756 77.69(10) no O12 Er1 C1 2_756 2_756 25.89(9) no O12 Er1 C1 . 2_756 86.55(10) no O12 Er1 C1 6 . 101.83(10) no O12 Er1 C1 5_757 . 93.08(10) no O2 Er1 C1 . . 139.00(7) no O3 Er1 C1 2_756 . 70.76(11) no O3 Er1 C1 . . 152.60(10) no O11 Er1 C1 2_756 . 77.69(10) no O11 Er1 C1 . . 24.84(10) no O12 Er1 C1 2_756 . 86.55(10) no O12 Er1 C1 . . 25.89(9) no C1 Er1 C1 2_756 . 82.00(14) no O11 C1 O12 . . 119.1(3) yes O11 C1 C2 . . 122.2(3) no O12 C1 C2 . . 118.7(3) no O11 C1 Er1 . . 54.27(18) no O12 C1 Er1 . . 64.87(19) no C2 C1 Er1 . . 173.7(3) no C1 O11 Er1 . . 100.9(2) no C1 O12 Er1 . 5_757 157.8(3) no C1 O12 Er1 . . 89.2(2) no Er1 O12 Er1 5_757 . 112.78(10) no C1 C2 C2 . 7_747 114.8(4) yes C1 C2 H2A . . 108.6 no C2 C2 H2A 7_747 . 108.6 no C1 C2 H2B . . 108.6 no C2 C2 H2B 7_747 . 108.6 no H2A C2 H2B . . 107.6 no Er1 O2 H3 . . 127(4) no Er1 O3 H6 . . 121(5) no Er1 O3 H7 . . 123(4) no H6 O3 H7 . . 101(6) no H4 O4 H5 . . 105(8) 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 O2 H3 O4 8_556 0.809(19) 2.03(2) 2.825(5) 165(5) yes O4 H4 Cl1 3_455 0.81(2) 2.32(3) 3.120(4) 167(8) yes O4 H5 Cl1 7_646 0.81(2) 2.31(2) 3.118(4) 171(8) yes O3 H6 O11 5_756 0.82(2) 1.97(3) 2.742(4) 157(7) yes O3 H7 O4 . 0.80(2) 1.91(2) 2.707(5) 170(5) yes _cod_database_fobs_code 2204850