New ligand bearing preorganized binding side-arms interacting with ammonium cations: Synthesis, conformational studies and crystal structureElectronic supplementary information (ESI) available: molecular modeling studies. See http://www.rsc.org/suppdata/nj/b3/b306778e/
Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Guerri, Annalisa; Lucarini, Simone; Micheloni, Mauro; Paoli, Paola; Pontellini, Roberto; Rossi, Patrizia; Tarzia, Giorgio; Zappia, Giovanni; New Journal of Chemistry 27 (2003) 1575–; doi:10.1039/b306778e

data_7050649
_publ_section_title
;
 New ligand bearing preorganized binding side-arms interacting with
 ammonium cations: Synthesis, conformational studies and crystal
 structureElectronic supplementary information (ESI) available:
 molecular modeling studies. See
 http://www.rsc.org/suppdata/nj/b3/b306778e/
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1575
_journal_paper_doi               10.1039/b306778e
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety
;
(C24 H35 N6 O6 1+),(H2 O)8,(Cl 1-)
;
_chemical_formula_sum            'C24 H51 Cl N6 O14'
_chemical_formula_weight         682.15
_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                95.45(4)
_cell_angle_beta                 98.14(4)
_cell_angle_gamma                118.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.506(4)
_cell_length_b                   9.904(3)
_cell_length_c                   20.616(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1659.5(12)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Siemens P4'
_computing_molecular_graphics    'ORTEP (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5850
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_type   'REFDELF (WALKER and STUART, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.8532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                4082
_reflns_number_total             4826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306778e.txt
_cod_data_source_block           L
_cod_original_cell_volume        1659.5(10)
_cod_database_code               7050649