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_4312332
_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_moiety         'C30 H40 F12 N8 Ni P2 '
_chemical_formula_sum            'C30 H40 F12 N8 Ni P2'
_chemical_formula_weight         861.33
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2001-06-28
_audit_creation_method           'by CrystalStructure v2.00'
_audit_update_record             'reumbered jdisch 4-8-2003'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.484(5)
_cell_length_b                   10.661(2)
_cell_length_c                   21.810(8)
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      0.9
_cell_volume                     3600.3(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8460
_diffrn_measured_fraction_theta_max 0.8460
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.291
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24611
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       938.3(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1296
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.0310
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1.589    0.642    1.242
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                1296
_reflns_number_total             4932
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0345572si20030523_013818_2.cif
_cod_data_source_block           I_[14]NHEt2Py(PF6)2
_cod_original_cell_volume        3600.2(2)
_cod_original_formula_sum        'C30 H40 F12 N8 Ni P2 '
_cod_database_code               4312332