[{(H~3~C)~3~NB(H)~2~NC}~2~Au][AuI~2~]: a linear chain polymer of gold(I) iodide with an unusual isocyanoborane ligand showing aurophilic behaviour
Kaska, William C.; Mayer, Hermann A.; Elsegood, Mark R. J.; Horton, Peter N.; Hursthouse, Michael B.; Redshaw, Carl; Humphrey, Simon M.; Acta Crystallographica Section E 60 (2004) m563–m565; doi:10.1107/S1600536804008098

data_2203600
_publ_section_title
;
 [{(H~3~C)~3~NB(H)~2~NC}~2~Au][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_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       '\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)
_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