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_4116056
_publ_section_title
;
 Calix[6]arenes and Zinc: Biomimetic Receptors for Neutral Molecules
;
_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            'C176 H220 Cl4 N14 O32 Zn2'
_chemical_formula_weight         3288.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
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_cell_angle_beta                 77.707(2)
_cell_angle_gamma                78.950(2)
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_cell_length_b                   22.9074(8)
_cell_length_c                   24.7429(12)
_cell_measurement_reflns_used    48771
_cell_measurement_temperature    175
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_cell_measurement_theta_min      1
_cell_volume                     9901.9(7)
_computing_data_collection       KappaCCD
_computing_data_reduction        maXus
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
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_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.01000
_diffrn_radiation_type           xray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         23
_exptl_absorpt_coefficient_mu    25.1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         0.85
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.09
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         14101
_refine_ls_R_factor_obs          0.125
_refine_ls_shift/esd_max         0.715
_refine_ls_shift/esd_mean        0.0730
_refine_ls_structure_factor_coef F
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_cod_data_source_file            ja0001852B_1.cif
_cod_data_source_block           os75
_cod_original_cell_volume        9901.9(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C176 H220 Zn2 Cl4 O32 N14'
_cod_database_code               4116056