#------------------------------------------------------------------------------
#$Date: 2020-03-27 11:18:32 +0100 (vie 27 de mar de 2020) $
#$Revision: 249787 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/36/2203600.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
;
 [{(H₃C)₃NB(H)₂NC}₂Au][AuI₂]: 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_paper_doi               10.1107/S1600536804008098
_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            'C8 H22 Au2 B2 I2 N4'
_chemical_formula_weight         843.64
_chemical_melting_point          418.0(10)
_space_group_IT_number           2
_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            1
_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(18)
_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       'φ and ω 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/[σ²(Fo²)+(0.0926P)²] where P = (Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            hb6029.cif
_cod_data_source_block           I
_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 

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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

2020-02-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C4 H11 Au B I N2'
_cod_original_formula_weight         421.82
_cod_original_formula_units_Z            2
_cod_original_cell_volume        478.680(16)
_cod_database_code               2203600
_cod_database_fobs_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
