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_7017951
_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         'C2 H4 Au1 Br2 K1 N2 O2'
_chemical_formula_sum            'C2 H4 Au Br2 K N2 O2'
_chemical_formula_weight         483.94
_chemical_name_systematic        ?
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 117.087(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.332(4)
_cell_length_b                   4.2229(9)
_cell_length_c                   13.474(3)
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.08
_cell_volume                     1080.6(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_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  0.046
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1260
_diffrn_reflns_theta_full        26.982
_diffrn_reflns_theta_max         28.106
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    21.349
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3103
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.950
_exptl_crystal_description       needle
_exptl_crystal_F_000             840.000
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.66
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1468
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0001124
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0813
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0643
_reflns_limit_h_max              24
_reflns_limit_h_min              -27
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1087
_reflns_number_total             1260
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      577.73
_oxford_refine_ls_r_factor_ref   0.0467
_oxford_refine_ls_scale          0.0671(10)
_oxford_reflns_number_all        1260
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c1dt11741f.txt
_cod_data_source_block           KAuBr2CN2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1080.7(4)
_cod_original_formula_sum        'C2 H4 Au1 Br2 K1 N2 O2'
_cod_database_code               7017951