Cu[Au(CN)2]2(DMSO)2: Golden Polymorphs That Exhibit Vapochromic Behavior
Julie Lefebvre; Raymond J. Batchelor; Daniel B. Leznoff; Journal of the American Chemical Society 126 (2004) 16117–16125; doi:10.1021/ja049069n

data_4113261
_publ_contact_author
;
 D. B. Leznoff
 Dept. of Chemistry, Simon Fraser University
 8888 University Drive
 Burnaby, B.C.
 Canada
 V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         604-291-3765
_publ_contact_author_phone       604-291-4887
_publ_section_title
;
 Cu[Au(CN)2]2(DMSO)2: Golden Polymorphs That Exhibit Vapochromic Behavior
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16117
_journal_page_last               16125
_journal_paper_doi               10.1021/ja049069n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         ' C16 H24 Au4 Cu2 N8 O4 S4 '
_chemical_formula_sum            'C16 H24 Au4 Cu2 N8 O4 S4'
_chemical_formula_weight         1435.64
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                89.61(7)
_cell_angle_beta                 82.29(7)
_cell_angle_gamma                88.57(7)
_cell_formula_units_Z            2
_cell_length_a                   7.874(7)
_cell_length_b                   12.761(11)
_cell_length_c                   16.207(13)
_cell_measurement_reflns_used    10060
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.5
_cell_volume                     1613(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.141
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17570
_diffrn_reflns_theta_full        51.224
_diffrn_reflns_theta_max         68.071
_diffrn_reflns_theta_min         3.464
_exptl_absorpt_coefficient_mu    37.500
_exptl_absorpt_correction_T_max  0.0161
_exptl_absorpt_correction_T_min  0.0019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  Higashi, T. (1999). Program for Absorption Correction
  Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    2.955
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1248.518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.00
_refine_diff_density_min         -2.18
_refine_ls_extinction_coef       9.5(11)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.3755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2062
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000166
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1858
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0824
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2062
_reflns_number_total             5480
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja049069nsi20040810_080818_3.cif
_cod_data_source_block           Blue
_cod_original_cell_volume        1613.2(24)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C16 H24 Au4 Cu2 N8 O4 S4 '
_cod_database_code               4113261