#------------------------------------------------------------------------------ #$Date: 2012-02-25 19:56:53 +0200 (Sat, 25 Feb 2012) $ #$Revision: 34398 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/01/4500141.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_4500141 loop_ _publ_author_name 'Mart\'inez Casado, F. J.' 'Ramos Riesco, M.' 'Redondo, M. I.' 'Choquesillo-Lazarte, D.' 'L\'opez-Andr\'es, S.' 'Cheda, J. A. Rodr\'iguez' _publ_section_title ; Anhydrous Lithium Acetate Polymorphs and Its Hydrates: Three-Dimensional Coordination Polymers ; _journal_issue 4 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1021 _journal_volume 11 _journal_year 2011 _chemical_formula_moiety (Li+),(C3H5O2-),2(H2O) _chemical_formula_sum 'C2 H7 Li O4' _chemical_formula_weight 102.01 _chemical_name_common 'Lithium acetate dihydrate' _chemical_name_systematic ; 'Lithium acetate dihydrate' ; _space_group_IT_number 65 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2 2' _symmetry_space_group_name_H-M 'C m m m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.7340(13) _cell_length_b 10.885(2) _cell_length_c 6.5650(13) _cell_measurement_temperature 100(2) _cell_volume 481.21(16) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'CCD Server Software Huber' _computing_data_reduction DENZO-SMN _computing_molecular_graphics 'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 9.77 _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_device_type ADSCq210rCCD-HUBER _diffrn_measurement_method 'f\ scans' _diffrn_radiation_monochromator Synchrotron _diffrn_radiation_source Synchrotron _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.72930 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0561 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 333 _diffrn_reflns_theta_full 28.36 _diffrn_reflns_theta_max 28.36 _diffrn_reflns_theta_min 3.18 _exptl_absorpt_coefficient_mu 0.100 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.408 _exptl_crystal_density_method 'not measured' _exptl_crystal_description flake _exptl_crystal_F_000 216 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.535 _refine_diff_density_min -0.307 _refine_diff_density_rms 0.065 _refine_ls_extinction_coef 0.33(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 34 _refine_ls_number_reflns 333 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.112 _refine_ls_R_factor_all 0.0356 _refine_ls_R_factor_gt 0.0354 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+0.4122P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0790 _refine_ls_wR_factor_ref 0.0792 _reflns_number_gt 328 _reflns_number_total 333 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg1010133_si_006.cif _[local]_cod_data_source_block lic2_2H2O_100K _[local]_cod_cif_authors_sg_H-M Cmmm _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 4500141 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags O2W O 0.5000 0.18574(11) 0.5000 0.0058(4) Uani 1 4 d S H1W H 0.5000 0.2341(19) 0.599(3) 0.026(5) Uiso 1 2 d S H2W H 0.297(3) 0.0608(18) 0.5000 0.020(4) Uiso 1 2 d S O1W O 0.21683(17) 0.0000 0.5000 0.0051(4) Uani 1 4 d S O1 O 0.0000 0.15935(7) 0.16964(12) 0.0071(4) Uani 1 2 d S C2 C 0.0000 0.35257(14) 0.0000 0.0078(4) Uani 1 4 d S H2A H 0.0000 0.3826 0.1407 0.012 Uiso 0.25 2 calc SPR H2B H -0.1188 0.3826 -0.0704 0.012 Uiso 0.13 1 calc PR H2C H 0.1188 0.3826 -0.0704 0.012 Uiso 0.13 1 calc PR H2D H 0.0000 0.3826 -0.1407 0.012 Uiso 0.25 2 calc SPR H2E H 0.1188 0.3826 0.0704 0.012 Uiso 0.13 1 calc PR H2F H -0.1188 0.3826 0.0704 0.012 Uiso 0.13 1 calc PR C1 C 0.0000 0.21338(13) 0.0000 0.0032(4) Uani 1 4 d S Li1 Li 0.0000 0.0000 0.2848(4) 0.0069(6) Uani 1 4 d S loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O2W 0.0115(6) 0.0035(6) 0.0025(6) 0.000 0.000 0.000 O1W 0.0048(6) 0.0034(6) 0.0071(6) 0.000 0.000 0.000 O1 0.0139(5) 0.0036(5) 0.0037(5) 0.0012(3) 0.000 0.000 C2 0.0163(8) 0.0010(7) 0.0062(7) 0.000 0.000 0.000 C1 0.0029(7) 0.0023(7) 0.0044(7) 0.000 0.000 0.000 Li1 0.0102(13) 0.0041(11) 0.0062(12) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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' Li Li 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0120 0.0060 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Li1 O1W Li1 88.10(12) . 9_556 Li1 O1W H2W 117.0(8) . . Li1 O1W H2W 117.0(8) 9_556 . C1 O1 Li1 141.40(11) . . C1 C2 H2A 109.5 . . C1 C2 H2B 109.5 . . H2A C2 H2B 109.5 . . C1 C2 H2C 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . C1 C2 H2D 109.5 . . H2A C2 H2D 141.1 . . H2B C2 H2D 56.3 . . H2C C2 H2D 56.3 . . C1 C2 H2E 109.5 . . H2A C2 H2E 56.3 . . H2B C2 H2E 141.1 . . H2C C2 H2E 56.3 . . H2D C2 H2E 109.5 . . C1 C2 H2F 109.5 . . H2A C2 H2F 56.3 . . H2B C2 H2F 56.3 . . H2C C2 H2F 141.1 . . H2D C2 H2F 109.5 . . H2E C2 H2F 109.5 . . O1 C1 O1 124.32(13) 10 . O1 C1 C2 117.84(6) 10 . O1 C1 C2 117.84(6) . . O1 Li1 O1 132.88(16) 2 . O1 Li1 O1W 106.13(4) 2 . O1 Li1 O1W 106.13(4) . . O1 Li1 O1W 106.13(4) 2 9_556 O1 Li1 O1W 106.13(4) . 9_556 O1W Li1 O1W 91.90(12) . 9_556 O1 Li1 Li1 113.56(8) 2 9_556 O1 Li1 Li1 113.56(8) . 9_556 O1W Li1 Li1 45.95(6) . 9_556 O1W Li1 Li1 45.95(6) 9_556 9_556 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O2W H1W 0.84(2) . O1W Li1 2.032(2) . O1W Li1 2.032(2) 9_556 O1W H2W 0.85(2) . O1 C1 1.2594(10) . O1 Li1 1.8922(14) . C2 C1 1.515(2) . C2 H2A 0.9800 . C2 H2B 0.9800 . C2 H2C 0.9800 . C2 H2D 0.9800 . C2 H2E 0.9800 . C2 H2F 0.9800 . C1 O1 1.2594(10) 10 Li1 O1 1.8922(14) 2 Li1 O1W 2.032(2) 9_556 Li1 Li1 2.825(6) 9_556