#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200198.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_2200198 loop_ _publ_author_name 'Welter, Richard' 'Omrani, Hedi' 'Vangelisti, Rene' _publ_section_title ; Sodium tetrabromoaurate(III) dihydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i8 _journal_page_last i9 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'Na1 Au1 Br4, 2H2 O1' _chemical_formula_moiety 'Na 1+, AuBr4 1-, (H2 O)2' _chemical_formula_sum 'Au Br4 H4 Na O2' _chemical_formula_weight 575.63 _chemical_name_common 'Sodium bromoaurate dihydrate' _chemical_name_systematic ; Sodium tetrabromoaurate(III) dihydrate ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 13.320(6) _cell_length_b 7.253(2) _cell_length_c 9.420(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 10.4 _cell_measurement_theta_min 8.3 _cell_volume 910.1(6) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CADAK and SORTAV (Blessing, 1987)' _computing_molecular_graphics 'ATOMS (Dowty, 1985)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .996 _diffrn_measured_fraction_theta_max .996 _diffrn_measurement_device_type 'Enraf Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength .5608 _diffrn_reflns_av_R_equivalents .0000 _diffrn_reflns_av_sigmaI/netI .0767 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1368 _diffrn_reflns_theta_full 22.9 _diffrn_reflns_theta_max 22.9 _diffrn_reflns_theta_min 2.1 _diffrn_standards_decay_% .1 _diffrn_standards_interval_time 180 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 18.195 _exptl_absorpt_correction_T_max .363 _exptl_absorpt_correction_T_min .051 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(SORTAV; Blessing, 1987)' _exptl_crystal_colour 'dark red' _exptl_crystal_density_diffrn 4.201 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 1000 _exptl_crystal_size_max .16 _exptl_crystal_size_mid .09 _exptl_crystal_size_min .055 _refine_diff_density_max 2.09 _refine_diff_density_min -1.57 _refine_ls_extinction_coef .0047(3) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 54 _refine_ls_number_reflns 1368 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all .100 _refine_ls_R_factor_gt .049 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0178P)^2^+12.7490P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .097 _reflns_number_gt 905 _reflns_number_total 1368 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ob6012.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'H4 Au Br4 Na O2' _cod_depositor_comments ; The following automatic conversions were performed: '_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 (11 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_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 (11 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times). '_geom_angle_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 (6 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (45 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2200198 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, 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 Au .43636(5) .2500 .01537(7) .0258(2) Uani d S 1 . . Au Br1 .32724(15) .2500 -.1914(2) .0422(5) Uani d S 1 . . Br Br2 .28961(13) .2500 .16910(19) .0364(5) Uani d S 1 . . Br Br3 .58537(14) .2500 -.1329(2) .0411(5) Uani d S 1 . . Br Br4 .54477(15) .2500 .2209(2) .0462(6) Uani d S 1 . . Br Na .4885(6) .2500 .5620(10) .051(2) Uani d S 1 . . Na O .3845(7) .0025(16) .4674(10) .050(3) Uani d D 1 . . O H1 .321 .00 .513 .08 Uiso d D 1 . . H H2 .373 -.02 .370 .08 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 Au .0209(3) .0288(3) .0276(3) .000 .0002(3) .000 Br1 .0319(10) .0647(15) .0298(9) .000 -.0044(8) .000 Br2 .0236(8) .0534(13) .0321(9) .000 .0017(7) .000 Br3 .0299(10) .0523(12) .0410(11) .000 .0107(8) .000 Br4 .0309(11) .0710(15) .0367(11) .000 -.0099(8) .000 Na .046(5) .053(5) .054(5) .000 -.001(4) .000 O .043(5) .072(8) .033(5) -.013(6) -.003(4) -.001(6) 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 Au Br4 . 2.415(2) y Au Br3 . 2.427(2) y Au Br1 . 2.431(2) y Au Br2 . 2.433(2) y Br1 Na 1_554 3.163(9) y Br3 Na 1_554 3.150(10) y Br4 Na . 3.300(10) y Na O . 2.437(12) y Na O 8_565 2.437(12) y Na O 4_656 2.509(13) y Na O 5_656 2.509(13) y Na Br3 1_556 3.150(10) n Na Br1 1_556 3.163(9) n Na Na 5_656 3.823(6) n Na Na 5_666 3.823(6) n O Na 5_656 2.509(13) n O H1 . .95 n O H2 . .95 n loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na Na .0218 .0150 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -.7638 5.9978 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br .1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0056 .0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 '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 Br4 Au Br3 . . 88.41(8) y Br4 Au Br1 . . 180.00(8) y Br3 Au Br1 . . 91.59(8) y Br4 Au Br2 . . 90.19(8) y Br3 Au Br2 . . 178.60(7) y Br1 Au Br2 . . 89.81(8) y Au Br1 Na . 1_554 100.51(18) n Au Br3 Na . 1_554 100.95(17) n Au Br4 Na . . 130.15(17) n O Na O . 8_565 94.9(6) n O Na O . 4_656 151.7(4) n O Na O 8_565 4_656 78.8(4) n O Na O . 5_656 78.8(4) n O Na O 8_565 5_656 151.7(4) n O Na O 4_656 5_656 93.8(5) n O Na Br3 . 1_556 124.5(3) n O Na Br3 8_565 1_556 124.5(3) n O Na Br3 4_656 1_556 79.9(3) n O Na Br3 5_656 1_556 79.9(3) n O Na Br1 . 1_556 83.3(3) n O Na Br1 8_565 1_556 83.3(3) n O Na Br1 4_656 1_556 122.6(3) n O Na Br1 5_656 1_556 122.6(3) n Br3 Na Br1 1_556 1_556 67.0(2) n O Na Br4 . . 76.9(3) n O Na Br4 8_565 . 76.9(3) n O Na Br4 4_656 . 74.9(3) n O Na Br4 5_656 . 74.9(3) n Br3 Na Br4 1_556 . 142.7(3) n Br1 Na Br4 1_556 . 150.4(3) n O Na Na . 5_656 40.1(3) n O Na Na 8_565 5_656 129.3(5) n O Na Na 4_656 5_656 127.2(5) n O Na Na 5_656 5_656 38.7(3) n Br3 Na Na 1_556 5_656 104.2(3) n Br1 Na Na 1_556 5_656 106.2(3) n Br4 Na Na . 5_656 71.6(3) n O Na Na . 5_666 129.3(5) n O Na Na 8_565 5_666 40.1(3) n O Na Na 4_656 5_666 38.7(3) n O Na Na 5_656 5_666 127.2(5) n Br3 Na Na 1_556 5_666 104.2(3) n Br1 Na Na 1_556 5_666 106.2(3) n Br4 Na Na . 5_666 71.6(3) n Na Na Na 5_656 5_666 143.1(5) n Na O Na . 5_656 101.2(4) n Na O H1 . . 112 n Na O H1 5_656 . 127 n Na O H2 . . 126 n Na O H2 5_656 . 81 n H1 O H2 . . 107 n