Nickel(II) Cyclidenes with Appended Ethylpyridine Receptor Centers as Molecular Tweezers for Dicarboxylic Acids
Jeremy S. Disch; Richard J. Staples; Thomas E. Concolino; Terry E. Haas; Elena V. Rybak-Akimova; Inorganic Chemistry 42 (2003) 6749–6763; doi:10.1021/ic0345572

data_4312331
_publ_contact_author_address
;    Department of Chemistry
    Tufts University
    Medford, Massachusetts 02155
    USA
;
_publ_contact_author_email       elena.rybak-akimova@tufts.edu
_publ_contact_author_fax         '(617) 627-3443'
_publ_contact_author_name        'Elena V. Rybak-Akimova'
_publ_contact_author_phone       '(617) 627-3413'
_publ_section_title
;
 Nickel(II) Cyclidenes with Appended Ethylpyridine Receptor Centers as
 Molecular Tweezers for Dicarboxylic Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6749
_journal_page_last               6763
_journal_paper_doi               10.1021/ic0345572
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C32 H44 F12 N8 Ni P2'
_chemical_formula_weight         889.40
_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                101.281(4)
_cell_angle_beta                 94.274(5)
_cell_angle_gamma                90.852(5)
_cell_formula_units_Z            4
_cell_length_a                   10.410(2)
_cell_length_b                   17.410(4)
_cell_length_c                   21.691(5)
_cell_measurement_temperature    213(2)
_cell_volume                     3842.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28503
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red_yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         18871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2636
_reflns_number_gt                12894
_reflns_number_total             18871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345572si20030523_013818_1.cif
_cod_data_source_block           III_[16]NHEt2Py(PF6)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312331