Syntheses and structures of novel heterobimetallic Cu(II)‒Au(I) complexes Cu(cyclen)[Au(CN)2]2 and Cu(pyz)[Au(CN)2]2
Yeung, Wai-Fun; Wong, Wing-Tak; Zuo, Jing-Lin; Lau, Tai-Chu; Journal of the Chemical Society, Dalton Transactions  (2000) 629–; doi:10.1039/a910350n

data_7009331
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Syntheses and structures of novel heterobimetallic Cu(II)--Au(I)
 complexes Cu(cyclen)[Au(CN)2]2 and Cu(pyz)[Au(CN)2]2
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_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              629
_journal_paper_doi               10.1039/a910350n
_journal_year                    2000
_chemical_formula_moiety         'C8 Au2 Cu N6 '
_chemical_formula_sum            'C8 Au2 Cu N6'
_chemical_formula_weight         637.61
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_creation_date             'Wed Oct 20 11:42:55 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.883(1)
_cell_length_b                   10.094(1)
_cell_length_c                   17.831(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1238.8(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_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_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5409
_diffrn_reflns_theta_max         25.58
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1108.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.625
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         547
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0503
_reflns_number_observed          547
_reflns_number_total             687
_reflns_observed_criterion       1.50
_cod_data_source_file            a910350n.txt
_cod_data_source_block           wtwong776a-TCLau067
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 8 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

    Removing duplicated symmetry operators from
    _symmetry_equiv_pos_as_xyz loop. Adding symmetry operators
        -x+1/2,-y+1/2,-z
        -x+1/2,-y,z+1/2
        -x+1/2,y+1/2,z
        -x+1/2,y,-z+1/2
        x+1/2,-y+1/2,-z
        x+1/2,-y,z+1/2
        x+1/2,y+1/2,z
        x+1/2,y,-z+1/2
    in order to provide all symmetry operators that constitute 'C m c a'
    symmetry space group in _symmetry_equiv_pos_as_xyz loop.

    Andrius Merkys
    2014-07-07

;
_cod_original_sg_symbol_H-M      'C m c a    '
_cod_original_formula_sum        'C8 Au2 Cu N6 '
_cod_database_code               7009331