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_4320549
_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            'C8 H16 Au2 Cu N8'
_chemical_formula_weight         681.75
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.962(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5638(6)
_cell_length_b                   13.0914(7)
_cell_length_c                   6.2810(4)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.6
_cell_volume                     752.54(8)
_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      198.2
_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  0.03757
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3130
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             614.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.82
_refine_diff_density_min         -2.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.228
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     61
_refine_ls_number_reflns         777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0358
_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         0.0737
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                681
_reflns_number_total             777
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic010756e_4.cif
_cod_data_source_block           Cu-en-Au
_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      'C 2/m '
_cod_original_formula_sum        'C8 H16 Au2 Cu N8 '
_cod_database_code               4320549