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_7055268
_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 Au N5 O3'
_chemical_formula_sum            'C12 H20 Au N5 O3'
_chemical_formula_weight         479.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 99.439(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.4029(5)
_cell_length_b                   20.7542(11)
_cell_length_c                   13.5645(8)
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.49
_cell_volume                     2333.6(2)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15858
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    9.474
_exptl_absorpt_correction_T_max  0.2958
_exptl_absorpt_correction_T_min  0.0531
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+5.9774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3880
_reflns_number_total             4207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02860d2.cif
_cod_data_source_block           ch17193
_cod_depositor_comments
'Adding full bibliography for 7055267--7055271.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7055268
_diffrn_reflns_av_unetl/neti     0.0412