Weaving an infinite 3-D supramolecular network via AuI⋯AuIIIaurophilicity and C‒H⋯Cl hydrogen bonding
Chou, Chang-Chuan; Yang, Chia-Chi; Chang, Hao-Ching; Lee, Way-Zen; Kuo, Ting-Shen; New J. Chem. 40 (2016) 1944–; doi:10.1039/C5NJ02860D

data_7055271
_publ_section_title
;
 Weaving an infinite 3-D supramolecular network via
 AuI&#x22EF;AuIIIaurophilicity and C--H&#x22EF;Cl hydrogen bonding
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1944
_journal_paper_doi               10.1039/C5NJ02860D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C12 H20 Au2 Cl4 N4'
_chemical_formula_sum            'C12 H20 Au2 Cl4 N4'
_chemical_formula_weight         756.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.010(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6824(4)
_cell_length_b                   8.2695(5)
_cell_length_c                   17.5884(10)
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.72
_cell_volume                     971.94(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6807
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    15.627
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1173
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0087P)^2^+7.0873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                987
_reflns_number_total             1709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02860d2.cif
_cod_data_source_block           ch16485a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055267--7055271.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7055271
_diffrn_reflns_av_unetl/neti     0.0334