Structural and Spectroscopic Impact of Tuning the Stereochemical Activity of the Lone Pair in Lead(II) Cyanoaurate Coordination Polymers via Ancillary Ligands
Michael J. Katz; Vladimir K. Michaelis; Pedro M. Aguilar; Renante Yson; Haiyan Lu; Harini Kaluarachchi; Raymond J. Batchelor; Georg Schreckenbach; Scott Kroeker; Howard H. Patterson; Daniel B. Leznoff; Inorganic Chemistry 47 (2008) 6353–6363; doi:10.1021/ic800425f

data_4305442
_publ_contact_author_address
; 
 D. B. Leznoff
 Dept. of Chemistry, Simon Fraser University
 8888 University Drive
 Burnaby, B.C.
 Canada
 V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         778-782-3765
_publ_contact_author_name        'Leznoff, Daniel B.'
_publ_contact_author_phone       778-782-4887
_publ_section_title
;
Structural and Spectroscopic Impact of Tuning the Stereochemical Activity
of the Lone Pair in Lead(II) Cyanoaurate Coordination Polymers via
Ancillary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6353
_journal_page_last               6363
_journal_paper_doi               10.1021/ic800425f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C6 H8 Au2 N6 Pb1'
_chemical_formula_sum            'C6 H8 Au2 N6 Pb'
_chemical_formula_weight         765.30
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 108.9117(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2194(2)
_cell_length_b                   11.5000(2)
_cell_length_c                   11.2160(3)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.00
_cell_volume                     1246.98(5)
_computing_cell_refinement
; 
Bruker APEX2 
;
_computing_data_collection
; 
Bruker APEX2
;
_computing_data_reduction
; 
Bruker SAINT
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
CRYSTALS
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.674
_diffrn_measurement_device_type  'Bruker SMART APEX I'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8180
_diffrn_reflns_theta_full        28.959
_diffrn_reflns_theta_max         38.613
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    36.918
_exptl_absorpt_correction_T_max  0.109
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.076
_exptl_crystal_description       'Block '
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.27
_refine_diff_density_min         -3.18
_refine_ls_extinction_coef       18.8(13)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 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         0.2087
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0491
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3486
_reflns_number_total             4758
_reflns_threshold_expression     I>2.5\s(I)
_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      151.80
_oxford_refine_ls_scale          0.0930(2)
_cod_data_source_file            ic800425f-file003_1.cif
_cod_data_source_block           {Pb(en)[Au(CN)2]2}
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_hydrogens' value 'Geom' changed to
'geom' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C6 H8 Au2 N6 Pb1'
_cod_database_code               4305442