Cavitands incorporating a lewis Acid dinickel chelate function as receptors for halide anions.
Jeremies, Alexander; Lehmann, Ulrike; Gruschinski, Sina; Schleife, Frederik; Meyer, Michel; Matulis, Vitaly; Ivashkevich, Oleg A.; Handke, Marcel; Stein, Karolin; Kersting, Berthold; Inorganic chemistry 54 (2015) 3937–3950; doi:10.1021/acs.inorgchem.5b00123

data_4343179
_publ_section_title
;
 Cavitands incorporating a lewis Acid dinickel chelate function as
 receptors for halide anions.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3937
_journal_page_last               3950
_journal_paper_doi               10.1021/acs.inorgchem.5b00123
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C51 H98 I2 N6 Ni2 O4 S2'
_chemical_formula_weight         1294.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.976(2)
_cell_length_b                   20.089(4)
_cell_length_c                   27.435(6)
_cell_measurement_temperature    130(2)
_cell_volume                     6049(2)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       hemisphere
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56201
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+16.8303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5704
_reflns_number_total             7506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00123_si_004.cif
_cod_data_source_block           ghtui
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4343179