Multipoint Anchoring of the [2.2.2.2]Metacyclophane Motif to a Gold Surface via Self-Assembly: Coordination Chemistry of a Cyclic Tetraisocyanide Revisited
Masaharu Toriyama; Tiffany R. Maher; Thomas C. Holovics; Kumar Vanka; Victor W. Day; Cindy L. Berrie; Ward H. Thompson; Mikhail V. Barybin; Inorganic Chemistry 47 (2008) 3284–3291; doi:10.1021/ic702401b

data_4304822
_publ_contact_author
; 
   Prof. Mikhail V. Barybin 
   Department of Chemistry 
   University of Kansas 
   Rm 2010 Malott Hall
   1251 Wescoe Hall Dr. 
   Lawrence, KS  66045-7582  USA 
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_publ_contact_author_email       mbarybin@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644090
_publ_section_title
;
Multipoint Anchoring of the [2.2.2.2]Metacyclophane Motif to a Gold Surface
via Self-Assembly: Coordination Chemistry of a Cyclic Tetraisocyanide
Revisited
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3284
_journal_page_last               3291
_journal_paper_doi               10.1021/ic702401b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C58 H32 Cl4 N4 O20 W4'
_chemical_formula_sum            'C58 H32 Cl4 N4 O20 W4'
_chemical_formula_weight         1982.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.7270(10)
_cell_angle_beta                 89.4300(10)
_cell_angle_gamma                76.4450(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6788(6)
_cell_length_b                   12.8891(8)
_cell_length_c                   25.7314(15)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.30
_cell_volume                     3107.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37009
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.629
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs (sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular chunk'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.016
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         17921
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0330P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                11135
_reflns_number_total             17921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702401b-file001_1.cif
_cod_data_source_block           k04b(Compound_5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4304822