#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013153.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_2013153 loop_ _publ_author_name 'Baggio, Ricardo' 'Garland, Mar\'ia Teresa' 'Perec, Mireille' _publ_section_title ; A new polymeric phase of zinc(II) oxydiacetate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m30 _journal_page_last m32 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '[Zn (C4 H4 O5) (H2 O)2] , H2 O' _chemical_formula_moiety 'C4 H8 O7 Zn , H2 O' _chemical_formula_sum 'C4 H10 O8 Zn' _chemical_formula_weight 251.49 _chemical_name_systematic ; catena-poly[[[diaquazinc(II)]-\m-oxydiacetato]hydrate] ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 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 91.350(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1320(10) _cell_length_b 10.3750(10) _cell_length_c 11.1000(10) _cell_measurement_reflns_used 97 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 19.25 _cell_measurement_theta_min 7.18 _cell_volume 821.11(16) _computing_cell_refinement SMART-NT _computing_data_collection 'SMART-NT (Bruker, 2001)' _computing_data_reduction 'SAINT-NT (Bruker, 2000)' _computing_molecular_graphics SHELXTL-NT _computing_publication_material SHELXTL-NT _computing_structure_refinement SHELXTL-NT _computing_structure_solution 'SHELXTL-NT (Bruker, 2000)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Make Model CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_av_sigmaI/netI 0.023 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 6664 _diffrn_reflns_theta_full 26.50 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 2.69 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.007 _exptl_absorpt_correction_T_max 0.74 _exptl_absorpt_correction_T_min 0.53 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details '(SADABS in SAINT-NT; Bruker, 2000)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.034 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.48 _refine_diff_density_min -0.31 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 142 _refine_ls_number_reflns 1826 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.029 _refine_ls_R_factor_gt 0.025 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.1545P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.062 _refine_ls_wR_factor_ref 0.064 _reflns_number_gt 1654 _reflns_number_total 1826 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ga1002.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _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. '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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. '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 821.10(10) _cod_database_code 2013153 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 Zn1 0.07282(3) 0.10474(2) 0.80326(2) 0.02219(10) Uani d . 1 . . Zn O1 0.29383(19) 0.21703(13) 0.73715(13) 0.0255(3) Uani d . 1 . . O O2 0.4020(2) 0.41137(13) 0.69579(13) 0.0272(3) Uani d . 1 . . O O3 -0.0164(2) 0.29841(14) 0.81713(17) 0.0427(5) Uani d . 1 . . O O4 -0.4139(2) 0.20623(14) 0.97437(14) 0.0328(4) Uani d . 1 . . O O5 -0.1852(2) 0.09755(12) 0.88741(14) 0.0265(3) Uani d . 1 . . O O1W 0.2287(2) 0.11133(15) 0.96890(15) 0.0284(3) Uani d . 1 . . O H1WA 0.331(4) 0.133(2) 0.968(2) 0.033(7) Uiso d . 1 . . H H1WB 0.223(4) 0.052(3) 1.005(2) 0.031(7) Uiso d . 1 . . H O2W -0.0305(3) 0.09360(16) 0.62702(16) 0.0345(4) Uani d . 1 . . O H2WA -0.143(4) 0.103(2) 0.616(2) 0.033(8) Uiso d . 1 . . H H2WB 0.005(4) 0.143(3) 0.588(2) 0.040(9) Uiso d . 1 . . H O3W 0.6081(3) 0.16318(19) 0.59656(18) 0.0417(4) Uani d . 1 . . O H3WA 0.514(6) 0.173(4) 0.651(4) 0.104(14) Uiso d . 1 . . H H3WB 0.616(4) 0.224(3) 0.568(2) 0.034(8) Uiso d . 1 . . H C1 0.2782(3) 0.33781(19) 0.73514(16) 0.0219(4) Uani d . 1 . . C C2 0.1013(3) 0.39856(17) 0.7822(2) 0.0288(5) Uani d . 1 . . C H2A 0.1312 0.4539 0.8504 0.035 Uiso calc R 1 . . H H2B 0.0404 0.4501 0.7198 0.035 Uiso calc R 1 . . H C3 -0.1900(3) 0.32654(19) 0.8696(2) 0.0278(4) Uani d . 1 . . C H3A -0.2750 0.3653 0.8105 0.033 Uiso calc R 1 . . H H3B -0.1722 0.3864 0.9361 0.033 Uiso calc R 1 . . H C4 -0.2699(3) 0.20088(19) 0.91443(17) 0.0232(4) Uani d . 1 . . C 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 Zn1 0.02146(15) 0.01476(14) 0.03072(16) 0.00053(8) 0.00870(10) 0.00052(8) O1 0.0246(7) 0.0159(7) 0.0365(8) 0.0003(5) 0.0095(6) 0.0024(6) O2 0.0259(7) 0.0175(7) 0.0387(9) -0.0046(5) 0.0096(6) 0.0019(6) O3 0.0350(9) 0.0151(7) 0.0795(12) 0.0003(6) 0.0343(8) 0.0037(7) O4 0.0211(7) 0.0364(9) 0.0413(9) -0.0013(6) 0.0123(6) -0.0056(7) O5 0.0256(7) 0.0196(7) 0.0348(8) 0.0007(5) 0.0115(6) 0.0026(6) O1W 0.0262(9) 0.0247(8) 0.0343(9) -0.0063(7) 0.0028(6) 0.0067(7) O2W 0.0348(10) 0.0352(9) 0.0336(9) -0.0040(7) 0.0036(7) 0.0074(7) O3W 0.0365(10) 0.0377(11) 0.0515(11) 0.0039(8) 0.0131(8) 0.0110(9) C1 0.0239(9) 0.0201(10) 0.0216(9) -0.0010(8) 0.0013(7) 0.0005(7) C2 0.0296(11) 0.0142(10) 0.0430(13) -0.0016(8) 0.0124(9) 0.0021(8) C3 0.0229(10) 0.0211(10) 0.0397(12) 0.0061(8) 0.0089(8) -0.0009(9) C4 0.0186(9) 0.0258(10) 0.0250(10) -0.0009(8) 0.0007(7) -0.0011(8) 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 Zn1 O2 2_546 2.0143(14) y Zn1 O2W . 2.0775(18) y Zn1 O5 . 2.0848(14) y Zn1 O1 . 2.1058(13) y Zn1 O3 . 2.1143(15) y Zn1 O1W . 2.1272(17) y O1 C1 . 1.258(2) y O2 C1 . 1.254(2) y O3 C2 . 1.396(2) y O3 C3 . 1.412(2) y O4 C4 . 1.238(2) y O5 C4 . 1.270(2) y O1W H1WA . 0.77(3) ? O1W H1WB . 0.74(3) ? O2W H2WA . 0.82(3) ? O2W H2WB . 0.73(3) ? O3W H3WA . 0.92(5) ? O3W H3WB . 0.71(3) ? C1 C2 . 1.514(3) ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 C4 . 1.511(3) ? C3 H3A . 0.9700 ? C3 H3B . 0.9700 ? 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' Zn Zn 0.2839 1.4301 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O2 Zn1 O2W 2_546 . 88.80(6) O2 Zn1 O5 2_546 . 92.38(5) O2W Zn1 O5 . . 97.04(7) O2 Zn1 O1 2_546 . 119.04(6) O2W Zn1 O1 . . 87.39(7) O5 Zn1 O1 . . 148.41(5) O2 Zn1 O3 2_546 . 166.69(6) O2W Zn1 O3 . . 91.19(7) O5 Zn1 O3 . . 74.40(5) O1 Zn1 O3 . . 74.25(5) O2 Zn1 O1W 2_546 . 89.01(6) O2W Zn1 O1W . . 169.21(7) O5 Zn1 O1W . . 93.61(6) O1 Zn1 O1W . . 84.44(6) O3 Zn1 O1W . . 93.36(7) C1 O1 Zn1 . . 119.35(12) C1 O2 Zn1 . 2_556 131.92(13) C2 O3 C3 . . 120.00(16) C2 O3 Zn1 . . 120.19(13) C3 O3 Zn1 . . 119.66(12) C4 O5 Zn1 . . 120.35(12) Zn1 O1W H1WA . . 118.3(19) Zn1 O1W H1WB . . 114(2) H1WA O1W H1WB . . 109(3) Zn1 O2W H2WA . . 117.4(19) Zn1 O2W H2WB . . 114(2) H2WA O2W H2WB . . 100(3) H3WA O3W H3WB . . 105(3) O2 C1 O1 . . 123.33(18) O2 C1 C2 . . 117.79(17) O1 C1 C2 . . 118.88(17) O3 C2 C1 . . 107.29(16) O3 C2 H2A . . 110.3 C1 C2 H2A . . 110.3 O3 C2 H2B . . 110.3 C1 C2 H2B . . 110.3 H2A C2 H2B . . 108.5 O3 C3 C4 . . 107.37(16) O3 C3 H3A . . 110.2 C4 C3 H3A . . 110.2 O3 C3 H3B . . 110.2 C4 C3 H3B . . 110.2 H3A C3 H3B . . 108.5 O4 C4 O5 . . 124.74(17) O4 C4 C3 . . 117.50(17) O5 C4 C3 . . 117.76(17) 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 O3W H3WB O1W 4_665 0.71(3) 2.20(3) 2.877(3) 162(3) O3W H3WA O1 . 0.92(5) 1.91(5) 2.817(2) 167(4) O2W H2WB O4 4_665 0.73(3) 2.09(3) 2.818(2) 176(3) O2W H2WA O3W 1_455 0.82(3) 1.89(3) 2.690(3) 167(2) O1W H1WB O5 3_557 0.74(3) 1.98(3) 2.713(2) 173(3) O1W H1WA O4 1_655 0.77(3) 1.97(3) 2.732(2) 173(3) _cod_database_fobs_code 2013153