Selective Anion Binding by a Cofacial Binuclear Zinc Complex of a Schiff-Base Pyrrole Macrocycle
Aline M. J. Devoille; Patricia Richardson; Nathan L. Bill; Jonathan L. Sessler; Jason B. Love; Inorganic Chemistry 50 (2011) 3116–3126; doi:10.1021/ic200082r

data_4324814
_publ_section_title
;
 Selective Anion Binding by a Cofacial Binuclear Zinc Complex of a
 Schiff-Base Pyrrole Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3116
_journal_page_last               3126
_journal_paper_doi               10.1021/ic200082r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C82 H97 Li N8 O7 Zn2'
_chemical_formula_sum            'C82 H97 Li N8 O7 Zn2'
_chemical_formula_weight         1444.36
_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                79.147(2)
_cell_angle_beta                 77.062(2)
_cell_angle_gamma                83.350(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9461(4)
_cell_length_b                   13.4711(4)
_cell_length_c                   23.2772(8)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.224
_cell_measurement_theta_min      2.252
_cell_volume                     3574.9(2)
_computing_cell_refinement       'SAINT (SIEMANS, 1995)'
_computing_data_collection       'SMART (SIEMANS, 1993)'
_computing_data_reduction        'SAINT (SIEMANS, 1995)'
_computing_molecular_graphics    'ORTEP (FARRUGIA, 1997)'
_computing_publication_material  'ENCIFER (ALLEN ET AL., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (GIACOVAZZO, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD AREA DETECTOR'
_diffrn_measurement_method       '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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34379
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         14542
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+2.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                11705
_reflns_number_total             14542
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200082r_si_001_2.cif
_cod_data_source_block           jl9013
_cod_database_code               4324814