[Au(CN)4]- as a Supramolecular Building Block for Heterobimetallic Coordination Polymers
Carolyn J. Shorrock; Howard Jong; Raymond J. Batchelor; Daniel B. Leznoff; Inorganic Chemistry 42 (2003) 3917–3924; doi:10.1021/ic0341441

data_4313778
_publ_contact_author
;
 D. B. 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
;
 [Au(CN)4]- as a Supramolecular Building Block for Heterobimetallic
 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3917
_journal_page_last               3924
_journal_paper_doi               10.1021/ic0341441
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         ' C18 H12 Au2 Cu N10 O2 '
_chemical_formula_structural     '[Cu(N2C10H8)(H2O)2][Au(CN)4]2 '
_chemical_formula_sum            'C18 H12 Au2 Cu N10 O2'
_chemical_formula_weight         857.84
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                73.878(11)
_cell_angle_beta                 89.642(11)
_cell_angle_gamma                73.102(11)
_cell_formula_units_Z            2
_cell_length_a                   7.5006(9)
_cell_length_b                   12.0252(18)
_cell_length_c                   14.2116(17)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      22.00
_cell_volume                     1174.4(3)
_computing_cell_refinement       'NRC DIFRAC'
_computing_data_collection       'NRC DIFRAC'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
 ORTEP 3 (Farrugia 1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution    'SIR 92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3717
_diffrn_reflns_theta_max         24.050
_diffrn_reflns_theta_min         2.015
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.395
_exptl_absorpt_correction_T_max  0.0889
_exptl_absorpt_correction_T_min  0.0358
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' pale blue '
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.88
_refine_ls_extinction_coef       13.1(12)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.7988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3015
_refine_ls_R_factor_all          0.0383
_refine_ls_shift/su_max          0.000630
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = SHELXL 97 (Sheldrick, 1997) 
 W = q / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ] 
 
 0.100E-01 0.00 0.00 0.00 0.00 1.00 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0285
_refine_ls_wR_factor_ref         0.0278
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_total             3715
_reflns_threshold_expression     >2.50\s(I)
_cod_data_source_file            ic0341441si20030211_011857_1.cif
_cod_data_source_block           CubipyAuCN4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

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      'P -1 '
_cod_original_formula_sum        ' C18 H12 Au2 Cu N10 O2 '
_cod_database_code               4313778