Protonated macrocyclic Zn(ii) complexes as polyfunctional receptors for ATPElectronic supplementary information (ESI) available: Protonation constants of ligands L1?L4, formation constants of the ATP complexes with ligands L1?L4 and the crystal packing of [ZnHL4Br]Br(ClO4). See http://www.rsc.org/suppdata/dt/b3/b303264g/
Bazzicalupi, Carla; Bencini, Andrea; Berni, Emanuela; Bianchi, Antonio; Fornasari, Patrizia; Giorgi, Claudia; Marinelli, Cristian; Valtancoli, Barbara; Dalton Transactions  (2003) 2564–; doi:10.1039/b303264g

data_7012983
_publ_section_title
;
 Protonated macrocyclic Zn(ii) complexes as polyfunctional receptors
 for ATPElectronic supplementary information (ESI) available:
 Protonation constants of ligands L1?L4, formation constants of the ATP
 complexes with ligands L1?L4 and the crystal packing of
 [ZnHL4Br]Br(ClO4). See http://www.rsc.org/suppdata/dt/b3/b303264g/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2564
_journal_paper_doi               10.1039/b303264g
_journal_year                    2003
_chemical_formula_moiety
;
(C23 H33 N6 Zn Br 2+), (Br 1-), (Cl O4 1-)
;
_chemical_formula_sum            'C23 H33 Br2 Cl N6 O4 Zn'
_chemical_formula_weight         718.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.351(2)
_cell_length_b                   17.809(6)
_cell_length_c                   21.469(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2809.3(14)
_computing_cell_refinement       'XSCANS BRUKER'
_computing_data_collection       'XSCANS BRUKER'
_computing_data_reduction        'XSCANS BRUKER'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4778
_diffrn_reflns_theta_full        60.01
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         3.22
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.763
_exptl_absorpt_correction_T_max  0.28
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1091P)^2^+7.6138P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                3145
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303264g.txt
_cod_data_source_block           '[ZnHL4Br]Br(ClO4)'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7012983