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_4311523
_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            'C54 H45 F12 Hg N9 P2'
_chemical_formula_weight         1310.52
_chemical_name_common            9.C6H6.CH3CN
_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                 116.552(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.489(3)
_cell_length_b                   28.657(6)
_cell_length_c                   15.063(2)
_cell_measurement_temperature    90(2)
_cell_volume                     5208.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11922
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+3.9868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                9858
_reflns_number_total             11922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049604ksi20040323_054337_8.cif
_cod_data_source_block           mn1458
_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        5208.4(17)
_cod_database_code               4311523