Interwoven 2-D Coordination Network Prepared from the Molecular Host Tris(isonicotinoyl)cyclotriguaiacylene and Silver(I) Cobalt(III) Bis(dicarbollide)
Michaele J. Hardie; Christopher J. Sumby; Inorganic Chemistry 43 (2004) 6872–6874; doi:10.1021/ic049160s

data_4311904
_publ_contact_author_email       ' m.j.hardie@leeds.ac.uk '
_publ_contact_author_fax         ' 44 - 113 - 343 6565'
_publ_contact_author_name        ' Michaele J. Hardie'
_publ_section_title
;
 Interwoven 2-D Coordination Network Prepared from the Molecular Host
 Tris(isonicotinoyl)cyclotriguaiacylene and Silver(I) Cobalt(III)
 Bis(dicarbollide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6872
_journal_page_last               6874
_journal_paper_doi               10.1021/ic049160s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C106 H115 Ag B18 Co N15 O18'
_chemical_formula_weight         2248.51
_chemical_name_common
;
bis{tris(isonicotinoyl)cyclotriguaiacylene}silver(I) cobalt(III) 
bis(dicarbollide) acetonitrile clathrate
;
_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                92.35(3)
_cell_angle_beta                 92.62(3)
_cell_angle_gamma                112.93(3)
_cell_formula_units_Z            2
_cell_length_a                   12.254(3)
_cell_length_b                   15.449(3)
_cell_length_c                   33.084(7)
_cell_measurement_temperature    150(2)
_cell_volume                     5750(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'Xseed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
Nonius KappaCCD area detector diffractometer
;
_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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49470
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.8739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
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_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
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_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1416
_refine_ls_number_reflns         13584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+33.3584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                10153
_reflns_number_total             13584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049160ssi20040628_102932_2.cif
_cod_data_source_block           "'compound_4':"
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' 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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5750(2)
_cod_database_code               4311904