Anion Template Effect on the Self-Assembly and Interconversion of Metallacyclophanes
Cristian Saul Campos-Fernández; Brandi L. Schottel; Helen T. Chifotides; Jitendra K. Bera; John Bacsa; John M. Koomen; David H. Russell; Kim R. Dunbar; Journal of the American Chemical Society 127 (2005) 12909–12923; doi:10.1021/ja052108q

data_4111909
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Kim Dunbar'
_publ_contact_author_phone       (979)8621485
_publ_section_title
;
 Anion Template Effect on the Self-Assembly and Interconversion of
 Metallacyclophanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12909
_journal_page_last               12923
_journal_paper_doi               10.1021/ja052108q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C84 H76 F60 N42 Ni5 Sb10'
_chemical_formula_weight         4324.92
_chemical_name_common            '[{Ni5(bptz)5(CH3CN)10}][SbF6]10\y2CH3CN'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.933(4)
_cell_length_b                   28.314(6)
_cell_length_c                   29.459(6)
_cell_measurement_temperature    110(2)
_cell_volume                     14460(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36480
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.343
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.00017(3)
_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   1.303
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         12303
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          1.931
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3433
_reflns_number_gt                7992
_reflns_number_total             12303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052108qsi20050419_040313.cif
_cod_data_source_block           4
_cod_original_cell_volume        14460(5)
_cod_database_code               4111909