Pyridine Substituted N-Heterocyclic Carbene Ligands as Supports for Au(I)-Ag(I) Interactions: Formation of a Chiral Coordination Polymer
Vincent J. Catalano; Mark A. Malwitz; Anthony O. Etogo; Inorganic Chemistry 43 (2004) 5714–5724; doi:10.1021/ic049604k

data_4311517
_publ_section_title
;
 Pyridine Substituted N-Heterocyclic Carbene Ligands as Supports for
 Au(I)-Ag(I) Interactions: Formation of a Chiral Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5714
_journal_page_last               5724
_journal_paper_doi               10.1021/ic049604k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38 H31 Ag2 Au B3 F12 N12'
_chemical_formula_weight         1328.88
_chemical_name_common            4.2CH3CN
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.142(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2527(16)
_cell_length_b                   15.313(2)
_cell_length_c                   19.189(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      4.72
_cell_volume                     4772.4(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7655
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.969
_exptl_absorpt_correction_T_max  0.4854
_exptl_absorpt_correction_T_min  0.2703
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          .62
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .50
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+20.1954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                3590
_reflns_number_total             6241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049604ksi20040323_054337_2.cif
_cod_data_source_block           vjc334
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4772.4(10)
_cod_database_code               4311517