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_7017952
_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         'C3 H1 Au1.5 I3 K1.5 N3 O0.5'
_chemical_formula_sum            'C3 H Au1.5 I3 K1.5 N3 O0.5'
_chemical_formula_weight         821.87
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.850(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3182(3)
_cell_length_b                   24.4306(18)
_cell_length_c                   13.312(1)
_cell_measurement_reflns_used    5611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.26
_cell_volume                     1404.21(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.950
_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  0.062
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16403
_diffrn_reflns_theta_full        27.041
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_min         1.667
_exptl_absorpt_coefficient_mu    22.682
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4019
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.883
_exptl_crystal_description       needle
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9847
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0003845
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F) + ( 0.03P)^2^ + 0.00P]
,where P=(max(Fo,0) + 2Fc)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0566
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0448
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2375
_reflns_number_total             3363
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.99
_oxford_diffrn_Wilson_scale      311.38
_oxford_refine_ls_r_factor_ref   0.0344
_oxford_refine_ls_scale          0.06050(12)
_oxford_reflns_number_all        3363
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c1dt11741f.txt
_cod_data_source_block           KAuI2CN2
_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_formula_sum        'C3 H1 Au1.5 I3 K1.5 N3 O0.5'
_cod_database_code               7017952