A C3-symmetric molecular scaffold for the construction of large receptors
Haberhauer, Gebhard; Oeser, Thomas; Rominger, Frank; Chemical Communications  (2004) 2044–2045; doi:10.1039/b406335j

data_7111342
_publ_section_title
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 A C3-symmetric molecular scaffold for the construction of large receptors
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_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2044
_journal_page_last               2045
_journal_paper_doi               10.1039/b406335j
_journal_year                    2004
_chemical_formula_sum            'C49 H59 Cl2 N9 O3'
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_chemical_name_systematic
;
(2a)
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
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_cell_length_c                   14.8813(9)
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         25.68
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_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+16.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2532
_reflns_number_gt                2989
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_cod_data_source_file            b406335jsup1.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_cell_volume        2364.9(2)
_cod_original_sg_symbol_H-M      P6(3)
_cod_database_code               7111342