#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2203600.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_2203600 loop_ _publ_author_name 'Kaska, William C.' 'Mayer, Hermann A.' 'Elsegood, Mark R. J.' 'Horton, Peter N.' 'Hursthouse, Michael B.' 'Redshaw, Carl' 'Humphrey, Simon M.' _publ_section_title ; [Au{(H~3~C)~3~NB(H)~2~NC}~2~][AuI~2~]: a linear chain polymer of gold(I) iodide with an unusual isocyanoborane ligand showing aurophilic behaviour ; _journal_issue 5 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m563 _journal_page_last m565 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Au (C4 H11 B1 N2)2] [Au I2]' _chemical_formula_moiety 'C8 H22 Au B2 N4 1+, Au I2 1-' _chemical_formula_sum 'C4 H11 Au B I N2' _chemical_formula_weight 421.82 _chemical_melting_point 418.0(10) _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 115.9700(10) _cell_angle_beta 91.0390(10) _cell_angle_gamma 102.127(2) _cell_formula_units_Z 2 _cell_length_a 6.08750(10) _cell_length_b 9.3080(2) _cell_length_c 9.6876(2) _cell_measurement_reflns_used 2009 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.910 _cell_volume 478.680(16) _computing_cell_refinement ' DENZO and COLLECT (Hooft, 1998)' _computing_data_collection ' DENZO (Otwinowski and Minor, 1997)' _computing_data_reduction ' DENZO and COLLECT' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material 'DIAMOND (Crystal Impact, 2001)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 9.091 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method '\f and \w scans to fill Ewald Sphere' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Nonius FR591 rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0660 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 7106 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.45 _exptl_absorpt_coefficient_mu 18.521 _exptl_absorpt_correction_T_max 0.689 _exptl_absorpt_correction_T_min 0.267 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1997)' _exptl_crystal_colour 'light green' _exptl_crystal_density_diffrn 2.927 _exptl_crystal_density_method 'not measured' _exptl_crystal_description shard _exptl_crystal_F_000 372 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _refine_diff_density_max 6.235 _refine_diff_density_min -4.281 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 2174 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0516 _refine_ls_R_factor_gt 0.0486 _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^)+(0.0926P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1226 _refine_ls_wR_factor_ref 0.1252 _reflns_number_gt 2033 _reflns_number_total 2174 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file hb6029.cif _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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: '_chemical_melting_point' value '417-419 K' was changed to '418.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2203600 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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_type_symbol Au1 0.0000 0.0000 0.5000 0.02402(17) Uani d S 1 Au Au2 -0.5000 0.0000 0.5000 0.02413(17) Uani d S 1 Au I1 -0.01262(8) -0.04700(6) 0.21874(5) 0.03220(19) Uani d . 1 I N2 -0.3642(10) -0.6158(7) 0.1986(7) 0.0241(12) Uani d . 1 N C1 -0.5406(12) -0.2415(10) 0.3899(9) 0.0281(15) Uani d . 1 C C4 -0.4108(14) -0.8005(9) 0.1236(10) 0.0313(16) Uani d . 1 C H4A -0.2715 -0.8344 0.0892 0.047 Uiso calc R 1 H H4B -0.5274 -0.8471 0.0343 0.047 Uiso calc R 1 H H4C -0.4638 -0.8403 0.1984 0.047 Uiso calc R 1 H C2 -0.1955(14) -0.5474(12) 0.3387(10) 0.0372(18) Uani d . 1 C H2A -0.0579 -0.5864 0.3091 0.056 Uiso calc R 1 H H2B -0.2595 -0.5840 0.4133 0.056 Uiso calc R 1 H H2C -0.1581 -0.4268 0.3858 0.056 Uiso calc R 1 H C3 -0.2679(15) -0.5580(11) 0.0871(10) 0.0359(18) Uani d . 1 C H3A -0.2440 -0.4381 0.1321 0.054 Uiso calc R 1 H H3B -0.3732 -0.6101 -0.0087 0.054 Uiso calc R 1 H H3C -0.1229 -0.5876 0.0641 0.054 Uiso calc R 1 H N1 -0.5586(10) -0.3820(7) 0.3243(7) 0.0245(12) Uani d . 1 N B1 -0.5989(14) -0.5722(9) 0.2423(10) 0.0257(16) Uani d . 1 B H1A -0.7086 -0.6197 0.1477 0.031 Uiso calc R 1 H H1B -0.6613 -0.6184 0.3119 0.031 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 Au1 0.0190(3) 0.0229(3) 0.0262(3) 0.00771(17) 0.00457(17) 0.00637(19) Au2 0.0205(3) 0.0164(2) 0.0295(3) 0.00851(17) 0.00569(17) 0.00314(18) I1 0.0319(3) 0.0359(3) 0.0273(3) 0.0120(2) 0.0062(2) 0.0113(2) N2 0.022(3) 0.024(3) 0.028(3) 0.013(2) 0.008(2) 0.010(2) C1 0.018(3) 0.034(4) 0.029(4) 0.010(3) 0.006(3) 0.010(3) C4 0.036(4) 0.018(3) 0.039(4) 0.017(3) 0.011(3) 0.007(3) C2 0.025(4) 0.047(5) 0.034(4) 0.016(3) 0.005(3) 0.010(3) C3 0.040(5) 0.037(4) 0.038(4) 0.019(4) 0.016(4) 0.019(4) N1 0.019(3) 0.019(3) 0.029(3) 0.009(2) 0.007(2) 0.003(2) B1 0.020(4) 0.016(3) 0.032(4) 0.008(3) 0.009(3) 0.002(3) 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' Au Au -2.0133 8.8022 '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 I1 Au1 I1 . 2_556 180 y I1 Au1 Au2 . . 91.443(11) y I1 Au1 Au2 2_556 . 88.557(11) y I1 Au1 Au2 . 1_655 88.557(11) n I1 Au1 Au2 2_556 1_655 91.443(11) n Au2 Au1 Au2 . 1_655 180 y C1 Au2 C1 . 2_456 180 y C1 Au2 Au1 . . 82.9(2) y C1 Au2 Au1 2_456 . 97.1(2) y C1 Au2 Au1 . 1_455 97.1(2) n C1 Au2 Au1 2_456 1_455 82.9(2) n Au1 Au2 Au1 . 1_455 180 n C3 N2 C2 . . 109.3(7) n C3 N2 C4 . . 108.4(6) n C2 N2 C4 . . 108.7(6) n C3 N2 B1 . . 112.7(6) n C2 N2 B1 . . 111.5(6) n C4 N2 B1 . . 106.2(6) n N1 C1 Au2 . . 178.1(7) y N2 C4 H4A . . 109.5 n N2 C4 H4B . . 109.5 n H4A C4 H4B . . 109.5 n N2 C4 H4C . . 109.5 n H4A C4 H4C . . 109.5 n H4B C4 H4C . . 109.5 n N2 C2 H2A . . 109.5 n N2 C2 H2B . . 109.5 n H2A C2 H2B . . 109.5 n N2 C2 H2C . . 109.5 n H2A C2 H2C . . 109.5 n H2B C2 H2C . . 109.5 n N2 C3 H3A . . 109.5 n N2 C3 H3B . . 109.5 n H3A C3 H3B . . 109.5 n N2 C3 H3C . . 109.5 n H3A C3 H3C . . 109.5 n H3B C3 H3C . . 109.5 n C1 N1 B1 . . 175.7(7) y N1 B1 N2 . . 108.2(6) y N1 B1 H1A . . 110.1 n N2 B1 H1A . . 110.1 n N1 B1 H1B . . 110.1 n N2 B1 H1B . . 110.1 n H1A B1 H1B . . 108.4 n 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 Au1 I1 . 2.5604(5) y Au1 I1 2_556 2.5604(5) n Au1 Au2 . 3.04380(10) y Au1 Au2 1_655 3.04380(10) n Au2 C1 . 1.977(8) y Au2 C1 2_456 1.977(8) n Au2 Au1 1_455 3.04380(10) n N2 C3 . 1.484(10) n N2 C2 . 1.490(10) n N2 C4 . 1.502(9) n N2 B1 . 1.581(9) n C1 N1 . 1.156(10) y C4 H4A . 0.9800 n C4 H4B . 0.9800 n C4 H4C . 0.9800 n C2 H2A . 0.9800 n C2 H2B . 0.9800 n C2 H2C . 0.9800 n C3 H3A . 0.9800 n C3 H3B . 0.9800 n C3 H3C . 0.9800 n N1 B1 . 1.550(9) y B1 H1A . 0.9900 n B1 H1B . 0.9900 n