Polymorphism of Zn[Au(CN)2]2 and Its Luminescent Sensory Response to NH3 Vapor
Michael J. Katz; Taramatee Ramnial; Hua-Zhong Yu; Daniel B. Leznoff; Journal of the American Chemical Society 130 (2008) 10662–10673; doi:10.1021/ja801773p

data_4108169
_publ_contact_author_address
; 
8888 University Drive
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada   V5A 1S6 
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         778-782-3765
_publ_contact_author_name        'Daniel B.Leznoff'
_publ_contact_author_phone       778-782-4406
_publ_section_title
;
 Polymorphism of Zn[Au(CN)2]2 and Its Luminescent Sensory Response to NH3
 Vapor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10662
_journal_page_last               10673
_journal_paper_doi               10.1021/ja801773p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C4 Au2 N4 Zn1'
_chemical_formula_sum            'C4 Au2 N4 Zn'
_chemical_formula_weight         563.40
_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   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.407(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9583(3)
_cell_length_b                   10.4988(3)
_cell_length_c                   15.7961(4)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.5
_cell_volume                     1633.74(8)
_computing_cell_refinement       'Bruker APEX2 '
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4415
_diffrn_reflns_theta_full        32.851
_diffrn_reflns_theta_max         36.100
_diffrn_reflns_theta_min         3.642
_exptl_absorpt_coefficient_mu    38.677
_exptl_absorpt_correction_T_max  0.110
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   'multi-scan (Twinabs)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    4.581
_exptl_crystal_description       ' plate'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.40
_refine_diff_density_min         -1.63
_refine_ls_extinction_coef       28.768
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.2462
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^] 
 ,where P=max(Fo^2^,0) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0611
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0543
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3001
_reflns_number_total             3486
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0338
_oxford_refine_ls_scale          0.0883(14)
_oxford_reflns_number_all        4415
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ja801773p-file004_1.cif
_cod_data_source_block           delta-Zn[Au(CN)2]2
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C4 Au2 N4 Zn1'
_cod_database_code               4108169