#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012773.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_2012773 loop_ _publ_author_name 'Hu, Mao-Lin' 'Gao, Peng' 'Ng, Seik Weng' _publ_section_title ; Aqua(4,4'-oxydibenzoato-\kO)cadmium(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m323 _journal_page_last m324 _journal_paper_doi 10.1107/S0108270102006352 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Cd (C14 H8 O5) (H2 O)]' _chemical_formula_moiety 'C14 H10 Cd O6' _chemical_formula_sum 'C14 H10 Cd O6' _chemical_formula_weight 386.62 _chemical_name_systematic ; Aqua(4,4'-oxydibenzoato-\kO)cadmium(II) ; _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ya' _symmetry_space_group_name_H-M 'P 1 2/a 1' _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 101.83(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.307(3) _cell_length_b 6.453(3) _cell_length_c 14.423(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 15 _cell_measurement_theta_min 7.5 _cell_volume 665.6(6) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1990)' _computing_data_reduction XSCANS _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Siemens R3m four-circle' _diffrn_measurement_method \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 0.017 _diffrn_reflns_av_sigmaI/netI 0.018 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 2078 _diffrn_reflns_theta_full 30.00 _diffrn_reflns_theta_max 30.0 _diffrn_reflns_theta_min 3.2 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 200 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.67 _exptl_absorpt_correction_T_max 0.433 _exptl_absorpt_correction_T_min 0.408 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.929 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 380 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.27 _refine_diff_density_max 0.425 _refine_diff_density_min -0.583 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.05 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1939 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.05 _refine_ls_R_factor_all 0.028 _refine_ls_R_factor_gt 0.025 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.3373P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.066 _refine_ls_wR_factor_ref 0.067 _reflns_number_gt 1776 _reflns_number_total 1939 _reflns_threshold_expression I>2\s(I) _cod_data_source_file sk1548.cif _cod_data_source_block 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. 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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 2/a' _cod_database_code 2012773 _cod_database_fobs_code 2012773 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, -y, z' 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 Cd1 0.2500 0.65799(3) 0.0000 0.02996(8) Uani d S 1 . . Cd O1 0.4021(3) 0.5911(4) 0.14480(10) 0.0516(5) Uani d . 1 . . O O2 0.4801(3) 0.3173(3) 0.06950(10) 0.0387(4) Uani d . 1 . . O O3 0.7500 0.0281(4) 0.5000 0.0396(5) Uani d S 1 . . O O1W 0.2500 1.0036(4) 0.0000 0.0690(10) Uani d SD 1 . . O C1 0.4729(3) 0.4141(4) 0.1457(2) 0.0330(4) Uani d . 1 . . C C2 0.5458(3) 0.3144(3) 0.2398(2) 0.0302(4) Uani d . 1 . . C C3 0.6278(3) 0.1179(4) 0.2457(2) 0.0333(4) Uani d . 1 . . C C4 0.6979(3) 0.0275(4) 0.33340(10) 0.0331(4) Uani d . 1 . . C C5 0.6837(3) 0.1336(3) 0.4158(2) 0.0315(4) Uani d . 1 . . C C6 0.5988(4) 0.3267(4) 0.4109(2) 0.0384(5) Uani d . 1 . . C C7 0.5304(3) 0.4173(4) 0.3231(2) 0.0353(5) Uani d . 1 . . C H1W 0.342(2) 1.081(3) 0.025(2) 0.060(10) Uiso d D 1 . . H H3 0.6356 0.0469 0.1906 0.040 Uiso calc R 1 . . H H4 0.7538 -0.1026 0.3370 0.040 Uiso calc R 1 . . H H6 0.5877 0.3954 0.4662 0.046 Uiso calc R 1 . . H H7 0.4740 0.5470 0.3199 0.042 Uiso calc R 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 Cd1 0.03790(10) 0.02710(10) 0.02370(10) 0.000 0.00350(10) 0.000 O1 0.0580(10) 0.0600(10) 0.0360(10) 0.0270(10) 0.0060(10) 0.0140(10) O2 0.0440(10) 0.0470(10) 0.0230(10) -0.0130(10) 0.0020(10) 0.0020(10) O3 0.0570(10) 0.0360(10) 0.0200(10) 0.000 -0.0060(10) 0.000 O1W 0.059(2) 0.0250(10) 0.104(3) 0.000 -0.027(2) 0.000 C1 0.0270(10) 0.0430(10) 0.0270(10) 0.0000(10) 0.0020(10) 0.0080(10) C2 0.0280(10) 0.0370(10) 0.0240(10) 0.0030(10) 0.0010(10) 0.0020(10) C3 0.0400(10) 0.0370(10) 0.0220(10) 0.0030(10) 0.0050(10) -0.0040(10) C4 0.0400(10) 0.0330(10) 0.0240(10) 0.0060(10) 0.0010(10) 0.0000(10) C5 0.0330(10) 0.0380(10) 0.0200(10) 0.0010(10) -0.0010(10) 0.0010(10) C6 0.0430(10) 0.0460(10) 0.0240(10) 0.0090(10) 0.0020(10) -0.0060(10) C7 0.0370(10) 0.0360(10) 0.0300(10) 0.0090(10) 0.0020(10) -0.0020(10) 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' Cd Cd -0.8075 1.2024 '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 _geom_angle_publ_flag O1 Cd1 O1 . 2 157.40(10) yes O1 Cd1 O1W . . 101.30(10) yes O1 Cd1 O2 . 3_665 96.40(10) yes O1 Cd1 O2 . 4_565 85.10(10) yes O1 Cd1 O1W 2 . 101.30(10) no O1 Cd1 O2 2 3_665 85.10(10) no O1 Cd1 O2 2 4_565 96.40(10) no O2 Cd1 O1W 3_665 . 86.20(10) yes O2 Cd1 O2 3_665 4_565 172.40(10) yes O2 Cd1 O1W 4_565 . 86.20(10) no C1 O1 Cd1 . . 108.5(2) no C1 O2 Cd1 . 3_665 120.80(10) no C5 O3 C5 . 2_656 121.4(3) no O1 C1 O2 . . 121.8(2) no O1 C1 C2 . . 118.1(2) no O2 C1 C2 . . 120.1(2) no C7 C2 C3 . . 119.2(2) no C7 C2 C1 . . 119.9(2) no C3 C2 C1 . . 120.9(2) no C4 C3 C2 . . 120.6(2) no C3 C4 C5 . . 119.4(2) no C6 C5 O3 . . 123.8(2) no C6 C5 C4 . . 120.6(2) no O3 C5 C4 . . 115.5(2) no C5 C6 C7 . . 119.8(2) no C6 C7 C2 . . 120.4(2) no Cd1 O1W H1W . . 126.0(10) no C4 C3 H3 . . 119.7 no C2 C3 H3 . . 119.7 no C3 C4 H4 . . 120.3 no C5 C4 H4 . . 120.3 no C5 C6 H6 . . 120.1 no C7 C6 H6 . . 120.1 no C6 C7 H7 . . 119.8 no C2 C7 H7 . . 119.8 no 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 Cd1 O1 . 2.198(2) yes Cd1 O2 3_665 2.394(2) yes Cd1 O1W . 2.231(3) yes O1 C1 . 1.253(3) no O2 C1 . 1.275(3) no O3 C5 . 1.389(2) no C1 C2 . 1.497(3) no C2 C7 . 1.398(3) no C2 C3 . 1.397(3) no C3 C4 . 1.392(3) no C4 C5 . 1.394(3) no C5 C6 . 1.387(3) no C6 C7 . 1.391(3) no O1W H1W . 0.850(10) no C3 H3 . 0.93 no C4 H4 . 0.93 no C6 H6 . 0.93 no C7 H7 . 0.93 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 O1W H1W O2 1_565 0.850(10) 1.870(10) 2.690(3) 161(2) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion _geom_torsion_publ_flag O1 Cd1 O1 C1 2 24.0(2) no O1W Cd1 O1 C1 . -156.0(2) no O2 Cd1 O1 C1 3_665 -68.6(2) no O2 Cd1 O1 C1 4_565 118.9(2) no Cd1 O1 C1 O2 . 12.2(3) no Cd1 O1 C1 C2 . -166.3(2) no Cd1 O2 C1 O1 3_665 93.0(2) no Cd1 O2 C1 C2 3_665 -88.5(2) no O1 C1 C2 C7 . 1.3(3) no O2 C1 C2 C7 . -177.2(2) no O1 C1 C2 C3 . -179.5(2) no O2 C1 C2 C3 . 2.0(3) no C7 C2 C3 C4 . -1.7(3) no C1 C2 C3 C4 . 179.0(2) no C2 C3 C4 C5 . 0.8(4) no C5 O3 C5 C6 2_656 -30.3(2) no C5 O3 C5 C4 2_656 153.2(2) no C3 C4 C5 C6 . 0.7(4) no C3 C4 C5 O3 . 177.4(2) no O3 C5 C6 C7 . -177.6(2) no C4 C5 C6 C7 . -1.2(4) no C5 C6 C7 C2 . 0.3(4) no C3 C2 C7 C6 . 1.1(4) no C1 C2 C7 C6 . -179.6(2) no