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_4113260
_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         ' C7 H5 Au1 Cu0.50 N3 '
_chemical_formula_sum            'C7 H5 Au Cu0.5 N3'
_chemical_formula_weight         359.88
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 94.082(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3438(7)
_cell_length_b                   14.1201(10)
_cell_length_c                   8.2696(6)
_cell_measurement_reflns_used    1442
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1250
_cell_measurement_theta_min      6.0370
_cell_volume                     855.34(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details
;
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 2250.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0150
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 2250.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0150
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 2250.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 127.4000
              2theta: -0.0150
;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w/2\q
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1227
_diffrn_orient_matrix_UB_12      0.0463
_diffrn_orient_matrix_UB_13      0.0378
_diffrn_orient_matrix_UB_21      -0.0194
_diffrn_orient_matrix_UB_22      0.0658
_diffrn_orient_matrix_UB_23      -0.0176
_diffrn_orient_matrix_UB_31      -0.0336
_diffrn_orient_matrix_UB_32      0.0208
_diffrn_orient_matrix_UB_33      0.1146
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5807
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        53.482
_diffrn_reflns_theta_max         71.309
_diffrn_reflns_theta_min         6.041
_diffrn_source_current           42.0000
_diffrn_source_power             1.9320
_diffrn_source_voltage           46.0000
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.103
_exptl_absorpt_correction_T_max  0.5826
_exptl_absorpt_correction_T_min  0.3484
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.794
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       15.0(7)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000467
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.00 0.00 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1253
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0401
_reflns_limit_h_max              6
_reflns_limit_h_min              -7
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1021
_reflns_number_total             1347
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja049069nsi20040810_080818_2.cif
_cod_data_source_block           CuPy
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C7 H5 Au1 Cu0.50 N3 '
_cod_database_code               4113260