#------------------------------------------------------------------------------ #$Date: 2016-03-21 18:24:38 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178811 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/65/4106584.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_4106584 loop_ _publ_author_name 'Sau Doan Nguyen' 'Jeongho Yeon' 'Sang-Hwan Kim' 'P. Shiv Halasyamani' _publ_contact_author_address ; Department of Chemistry University of Houston Houston, Texas 77204-5003 USA ; _publ_contact_author_email psh@uh.edu _publ_contact_author_fax 1-713-743-0796 _publ_contact_author_name 'P. Shiv Halasyamani' _publ_contact_author_phone 1-713-743-3278 _publ_section_title ; BiO(IO3): A New Polar Iodate that Exhibits an Aurivillius-Type (Bi2O2)2+ Layer and a Large SHG Response ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 12422 _journal_page_last 12425 _journal_paper_doi 10.1021/ja205456b _journal_volume 133 _journal_year 2011 _chemical_absolute_configuration unk _chemical_formula_sum 'Bi I O4' _chemical_formula_weight 399.88 _chemical_name_systematic ; ? ; _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.6584(4) _cell_length_b 11.0386(8) _cell_length_c 5.7476(4) _cell_measurement_reflns_used 1956 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.8 _cell_measurement_theta_min 4.05 _cell_volume 359.00(4) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.953 _diffrn_measurement_device_type 'Siemens area detector diffractometer' _diffrn_measurement_method omega_scans _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_unetI/netI 0.0237 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1956 _diffrn_reflns_theta_full 25 _diffrn_reflns_theta_max 28.8 _diffrn_reflns_theta_min 4.05 _exptl_absorpt_coefficient_mu 57.56 _exptl_absorpt_correction_T_max 0.5968 _exptl_absorpt_correction_T_min 0.1297 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details 'north et al., 1968' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 7.399 _exptl_crystal_description plate _exptl_crystal_F_000 672 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.75 _refine_diff_density_min -1.237 _refine_diff_density_rms 0.408 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.002(5) _refine_ls_extinction_coef 0.0105(5) _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 1.11 _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 859 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0193 _refine_ls_R_factor_gt 0.019 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0849P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0483 _refine_ls_wR_factor_ref 0.0484 _reflns_number_gt 844 _reflns_number_total 859 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ja205456b_si_002.cif _cod_data_source_block BiO(IO3) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Psi scan' changed to 'psi-scan' according to the built-in table from CIF Core 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 4106584 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' 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 Bi1 Bi 0.02090(5) 0.11043(3) 0.69709(4) 0.01283(11) Uani 1 1 d I1 I 0.49768(6) 0.36709(4) 0.67260(17) 0.01090(17) Uani 1 1 d O1 O 0.2664(11) 0.0032(3) 0.9250(8) 0.0123(10) Uani 1 1 d O2 O 0.3794(8) 0.2196(4) 0.5772(7) 0.0158(8) Uani 1 1 d O3 O 0.6520(8) 0.2979(4) 0.9150(7) 0.0208(9) Uani 1 1 d O4 O 0.2474(8) 0.4328(4) 0.8247(7) 0.0184(9) Uani 1 1 d 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 Bi1 0.01226(15) 0.01365(16) 0.01260(17) 0.0011(3) 0.0002(3) 0.00069(6) I1 0.0107(2) 0.0118(2) 0.0102(4) -0.00026(19) -0.00034(15) -0.00057(10) O1 0.011(2) 0.013(2) 0.012(2) -0.0027(15) -0.0007(14) 0.000(2) O2 0.0161(19) 0.014(2) 0.0177(18) -0.0041(17) 0.0031(15) -0.0039(18) O3 0.022(2) 0.020(3) 0.0197(19) 0.0082(18) -0.0074(17) -0.001(2) O4 0.020(2) 0.020(2) 0.0149(18) 0.0021(17) 0.0065(16) 0.005(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 '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 O1 Bi1 O1 78.57(7) . 4_554 O1 Bi1 O1 76.66(10) . 3_455 O1 Bi1 O1 115.53(11) 4_554 3_455 O1 Bi1 O2 84.92(16) . . O1 Bi1 O2 68.29(15) 4_554 . O1 Bi1 O2 159.60(18) 3_455 . O1 Bi1 O2 67.28(13) . 4 O1 Bi1 O2 135.02(16) 4_554 4 O1 Bi1 O2 84.79(16) 3_455 4 O2 Bi1 O2 80.00(12) . 4 O1 Bi1 O1 119.13(12) . 2_554 O1 Bi1 O1 70.59(10) 4_554 2_554 O1 Bi1 O1 71.81(6) 3_455 2_554 O2 Bi1 O1 126.03(16) . 2_554 O2 Bi1 O1 152.30(17) 4 2_554 O3 I1 O4 100.0(2) . . O3 I1 O2 91.80(19) . . O4 I1 O2 102.28(19) . . Bi1 O1 Bi1 116.66(14) . 4 Bi1 O1 Bi1 109.88(19) . 3 Bi1 O1 Bi1 109.7(3) 4 3 Bi1 O1 Bi1 102.7(2) . 2 Bi1 O1 Bi1 99.65(16) 4 2 Bi1 O1 Bi1 118.11(13) 3 2 I1 O2 Bi1 130.5(2) . . I1 O2 Bi1 126.1(2) . 4_554 Bi1 O2 Bi1 100.98(15) . 4_554 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Bi1 O1 2.246(6) . Bi1 O1 2.301(5) 4_554 Bi1 O1 2.316(5) 3_455 Bi1 O2 2.458(4) . Bi1 O2 2.558(4) 4 Bi1 O1 2.581(5) 2_554 I1 O3 1.813(4) . I1 O4 1.816(4) . I1 O2 1.844(4) . O1 Bi1 2.301(5) 4 O1 Bi1 2.316(5) 3 O1 Bi1 2.581(5) 2 O2 Bi1 2.558(4) 4_554