Calix[6]arenes and Zinc: Biomimetic Receptors for Neutral Molecules
Olivier Sénèque; Marie-Noëlle Rager; Michel Giorgi; Olivia Reinaud; Journal of the American Chemical Society 122 (2000) 6183–6189; doi:10.1021/ja000185+

data_4116057
_publ_section_title
;
 Calix[6]arenes and Zinc: Biomimetic Receptors for Neutral Molecules
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6183
_journal_page_last               6189
_journal_paper_doi               10.1021/ja000185+
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C97 H134 Cl2 N10 O14 Zn'
_chemical_formula_weight         1800.47
_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_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_cell_angle_alpha                90.340(1)
_cell_angle_beta                 104.163(1)
_cell_angle_gamma                108.724(1)
_cell_formula_units_Z            2
_cell_length_a                   14.5244(4)
_cell_length_b                   15.8190(5)
_cell_length_c                   23.3483(6)
_cell_measurement_reflns_used    29231
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     4905.3(2)
_computing_data_collection       KappaCCD
_computing_data_reduction        maXus
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       KappaCCD
_diffrn_radiation_type           xray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17093
_diffrn_reflns_theta_max         25.45
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.408
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         13728
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         4.7875
_refine_ls_shift/esd_mean        0.0756
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.092
_reflns_number_observed          13728
_reflns_number_total             16909
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            ja0001852B_2.cif
_cod_data_source_block           os91
_cod_original_cell_volume        4905.3(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C97 H134 Zn1 Cl2 O14 N10'
_cod_database_code               4116057