Structural organization and dimensionality at the hands of weak intermolecular Au···Au, Au···X and X···X (X = Cl, Br, I) interactions.
Ovens, Jeffrey S.; Truong, Kimberley N.; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1345–1351; doi:10.1039/c1dt11741f

data_7017954
_publ_section_title
;
 Structural organization and dimensionality at the hands of weak
 intermolecular Au&#x00B7;&#x00B7;&#x00B7;Au, Au&#x00B7;&#x00B7;&#x00B7;X
 and X&#x00B7;&#x00B7;&#x00B7;X (X = Cl, Br, I) interactions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1345
_journal_page_last               1351
_journal_paper_doi               10.1039/c1dt11741f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C10 H4 Au5 I2 K5 N10 O2'
_chemical_formula_sum            'C10 H4 Au5 I2 K5 N10 O2'
_chemical_formula_weight         1730.34
_chemical_name_systematic        ?
_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   notdet
_atom_sites_solution_primary     direct
_cell_angle_alpha                99.936(1)
_cell_angle_beta                 92.457(1)
_cell_angle_gamma                111.249(1)
_cell_formula_units_Z            1
_cell_length_a                   7.3196(6)
_cell_length_b                   9.8319(8)
_cell_length_c                   11.5992(9)
_cell_measurement_reflns_used    5741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.27
_cell_volume                     761.26(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8751
_diffrn_reflns_theta_full        25.912
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    26.743
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.765
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.84
_refine_diff_density_min         -2.40
_refine_ls_extinction_coef       18.7(14)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1557
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0002106
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0675
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0549
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2806
_reflns_number_total             3540
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.85
_oxford_diffrn_Wilson_scale      164.81
_oxford_refine_ls_r_factor_ref   0.0391
_oxford_refine_ls_scale          0.0871(3)
_oxford_reflns_number_all        3540
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c1dt11741f.txt
_cod_data_source_block           KAu1Au3I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_database_code               7017954