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_7111344
_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            'C71 H79 Cl4 N15 O6'
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_chemical_name_systematic
;
(2e and phloroglucinol)
;
_space_group_IT_number           146
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_cell_length_b                   12.9951(5)
_cell_length_c                   40.694(3)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    100(2)
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_cell_volume                     5951.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            20311
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_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9411
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2178
_exptl_crystal_size_max          0.30
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_all          0.0767
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1411P)^2^+4.9916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                6003
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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 'Rhombohedral' changed to
'rhombohedral' 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        5951.5(6)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7111344