Gold-Gold Interactions as Crystal Engineering Design Elements in Heterobimetallic Coordination Polymers
Daniel B. Leznoff; Bao-Yu Xue; Raymond J. Batchelor; Frederick W. B. Einstein; Brian O. Patrick; Inorganic Chemistry 40 (2001) 6026–6034; doi:10.1021/ic010756e

data_4320546
_publ_contact_author
;
D. Leznoff
Dept. of Chemistry, Simon Fraser University
8888 University Way
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
;
 Gold-Gold Interactions as Crystal Engineering Design Elements in
 Heterobimetallic Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6026
_journal_page_last               6034
_journal_paper_doi               10.1021/ic010756e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C9 H16 Au1.5 Cl0.5 Cu N5 O2'
_chemical_formula_weight         602.98
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   13.1465(4)
_cell_length_b                   13.1465(4)
_cell_length_c                   48.048(1)
_cell_measurement_reflns_used    12967
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     7191.6(3)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.07078
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            20031
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.202
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4986.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.32
_refine_diff_density_min         -2.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.802
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0882
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                2715
_reflns_number_total             3579
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic010756e_1.cif
_cod_data_source_block           CutmedaAu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3 2 '
_cod_original_formula_sum        'C9 H16 Au1.50 Cl0.50 Cu N5 O2 '
_cod_database_code               4320546