Orange Luminescence and Structural Properties of Three Isostructural Halocyclohexylisonitrilegold(I) Complexes
Rochelle L. White-Morris; Marilyn M. Olmstead; Alan L. Balch; O. Elbjeirami; Mohammad A. Omary; Inorganic Chemistry 42 (2003) 6741–6748; doi:10.1021/ic0341946

data_4312319
_publ_section_title
;
 Orange Luminescence and Structural Properties of Three Isostructural
 Halocyclohexylisonitrilegold(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6741
_journal_page_last               6748
_journal_paper_doi               10.1021/ic0341946
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C7 H11 Au Br N'
_chemical_formula_weight         386.04
_chemical_name_common            'cyclohexyl isocyanide gold bromide'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.756(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1467(15)
_cell_length_b                   21.598(5)
_cell_length_c                   6.7740(15)
_cell_measurement_reflns_used    697
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.0
_cell_volume                     893.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP(Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2672
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    20.875
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+9.2808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                2438
_reflns_number_total             2592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0341946si20030808_053655_2.cif
_cod_data_source_block           rw16
_cod_original_cell_volume        893.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4312319