Changes in Electronic Properties of Polymeric One-Dimensional {[M(CN)2]-}n (M = Au, Ag) Chains Due to Neighboring Closed-Shell Zn(II) or Open-Shell Cu(II) Ions
François Baril-Robert; Xiaobo Li; Michael J. Katz; Andrew R. Geisheimer; Daniel B. Leznoff; Howard Patterson; Inorganic Chemistry 50 (2011) 231–237; doi:10.1021/ic101841a

data_4324117
_publ_contact_author_address
; 
 Department of Chemistry
 University of Maine
 Orono, Maine
 United States of America 04469
;
_publ_contact_author_email       howardp@maine.edu
_publ_contact_author_fax         207-581-1191
_publ_contact_author_name        'Howard H. Patterson'
_publ_contact_author_phone       207-581-1178
_publ_section_title
;
 Changes in Electronic Properties of Polymeric One-Dimensional
 {[M(CN)2]-}n (M = Au, Ag) Chains Due to Neighboring Closed-Shell Zn(II)
 or Open-Shell Cu(II) Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              231
_journal_page_last               237
_journal_paper_doi               10.1021/ic101841a
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H16 Au2 N8 Zn1'
_chemical_formula_sum            'C8 H16 Au2 N8 Zn'
_chemical_formula_weight         683.58
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 119.6460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4752(14)
_cell_length_b                   13.2072(18)
_cell_length_c                   6.3903(9)
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.370
_cell_measurement_theta_min      2.717
_cell_volume                     768.36(18)
_computing_cell_refinement
;
 Bruker SMART
;
_computing_data_collection
;
 Bruker SMART
;
_computing_data_reduction
;
 Bruker SAINT
;
_computing_structure_refinement
;
 Crystals
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area Detector'
_diffrn_measurement_method       \w\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4543
_diffrn_reflns_theta_full        27.235
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         2.717
_exptl_absorpt_coefficient_mu    20.594
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Larson, A. C.  Crystallographic Computing, Edited by F.R. Ahmed, 
pp. 291-294 (1970).  Munksgaard, Copenhagen, Denmark.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       3.6(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.000142
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0243
_refine_ls_wR_factor_gt          0.0186
_refine_ls_wR_factor_ref         0.0184
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                805
_reflns_number_total             966
_reflns_threshold_expression     I>2.5\s(I
_cod_data_source_file            ic101841a_si_002.cif
_cod_data_source_block           {Zn(C2H8N2)2[Au(CN)2]2}
_cod_original_formula_sum        'C8 H16 Au2 N8 Zn1'
_cod_database_code               4324117