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_4113259
_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 H7 Au2 Cu1 N5 O1 '
_chemical_formula_sum            'C7 H7 Au2 Cu N5 O'
_chemical_formula_weight         634.65
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.064(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8412(10)
_cell_length_b                   14.5056(8)
_cell_length_c                   13.9932(9)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1250
_cell_measurement_theta_min      4.6156
_cell_volume                     2591.9(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details
;
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 1700.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0127
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 1700.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0127
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 1700.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 127.4000
              2theta: -0.0127
;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0764
_diffrn_orient_matrix_UB_12      0.0168
_diffrn_orient_matrix_UB_13      -0.0045
_diffrn_orient_matrix_UB_21      0.0132
_diffrn_orient_matrix_UB_22      0.0651
_diffrn_orient_matrix_UB_23      0.0185
_diffrn_orient_matrix_UB_31      0.0006
_diffrn_orient_matrix_UB_32      0.0195
_diffrn_orient_matrix_UB_33      -0.0692
_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  0.06
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8648
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        54.008
_diffrn_reflns_theta_max         72.011
_diffrn_reflns_theta_min         4.613
_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    43.542
_exptl_absorpt_correction_T_max  0.0199
_exptl_absorpt_correction_T_min  0.0070
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'green '
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.12
_refine_ls_extinction_coef       6.1(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9297
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000617
_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         0.0882
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0456
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1538
_reflns_number_total             2179
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja049069nsi20040810_080818_1.cif
_cod_data_source_block           CuDMF
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C7 H7 Au2 Cu1 N5 O1 '
_cod_database_code               4113259