The HETTAP Approach: Self-Assembly and Metal Ion Sensing of Dumbbell-Shaped Molecules and Clip Molecules
Schmittel, Michael; Kalsani, Venkateshwarlu; Mal, Prasenjit; Bats, Jan W.; Inorganic Chemistry 45 (2006) 6370–6377; doi:10.1021/ic060403l

data_4332452
_publ_section_title
;
 The HETTAP Approach:&#x00A0; Self-Assembly and Metal Ion Sensing of
 Dumbbell-Shaped Molecules and Clip Molecules
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6370
_journal_page_last               6377
_journal_paper_doi               10.1021/ic060403l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C96 H80 N10 Zn2, 4 (C F3 S O3)'
_chemical_formula_sum            'C100 H80 F12 N10 O12 S4 Zn2'
_chemical_formula_weight         2100.72
_chemical_name_systematic
; 
 ? 
;
_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                114.937(12)
_cell_angle_beta                 94.469(19)
_cell_angle_gamma                105.15(2)
_cell_formula_units_Z            1
_cell_length_a                   11.521(2)
_cell_length_b                   17.185(4)
_cell_length_c                   18.164(4)
_cell_measurement_reflns_used    107
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3074.1(13)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      156(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_sigmaI/netI    0.3644
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30425
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         208
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11341
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2382
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.09P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2930
_reflns_number_gt                3736
_reflns_number_total             11341
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic060403lsup1.cif
_cod_data_source_block           kalsani8
_cod_original_cell_volume        3074.0(11)
_cod_database_code               4332452