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_4324815
_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         'C74 H85 N9 O Zn2'
_chemical_formula_sum            'C74 H85 N9 O Zn2'
_chemical_formula_weight         1247.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-11-04T10:11:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.061(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.593(3)
_cell_length_b                   15.3523(17)
_cell_length_c                   21.653(3)
_cell_measurement_reflns_used    7935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4085
_cell_measurement_theta_min      2.3945
_cell_volume                     6388.3(15)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50481
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         12934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+32.0218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                11069
_reflns_number_total             12934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200082r_si_001_3.cif
_cod_data_source_block           jl9039
_cod_original_cell_volume        6388.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4324815