The Structural and Functional Equivalence of Aurophilic and Hydrogen Bonding: Evidence for the First Examples of Rotator Phases Induced by Aurophilic Bonding
Robert E. Bachman; Michael S. Fioritto; Susan K. Fetics; T. Matthew Cocker; Journal of the American Chemical Society 123 (2001) 5376–5377; doi:10.1021/ja0056217

data_4115563
_publ_contact_author_address
;
Department of Chemistry, Box 571227,
Georgetown University, Washington, D.C., 20057-1227, USA
;
_publ_contact_author_name        'Robert E. Bachman'
_publ_section_title
;
 The Structural and Functional Equivalence of Aurophilic and Hydrogen
 Bonding: Evidence for the First Examples of Rotator Phases Induced by
 Aurophilic Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5376
_journal_page_last               5377
_journal_paper_doi               10.1021/ja0056217
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C4 H7 Au Cl N'
_chemical_formula_weight         301.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7992(14)
_cell_length_b                   6.2196(4)
_cell_length_c                   4.6385(3)
_cell_measurement_temperature    293(2)
_cell_volume                     686.60(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'X-Seed (Barbour 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1154
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7345
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    21.700
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.917
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.920
_refine_diff_density_min         -5.484
_refine_diff_density_rms         0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0880
_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^)+(0.1217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                749
_reflns_number_total             911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0056217_1.cif
_cod_data_source_block           PrAuCl
_cod_database_code               4115563