Expanding the Pillararene Chemistry: Synthesis and Application of a 10 + 1 Functionalized Pillar[5]arene.
Bojtár, Márton; Simon, András; Bombicz, Petra; Bitter, István; Organic letters 19 (2017) 4528–4531; doi:10.1021/acs.orglett.7b02092

data_1547039
_publ_section_title
;
 Expanding the Pillararene Chemistry: Synthesis and Application of a 10 +
 1 Functionalized Pillar[5]arene.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4528
_journal_page_last               4531
_journal_paper_doi               10.1021/acs.orglett.7b02092
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         '(C47 H52 O10), 1.5(C3 H6 O)'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
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_cell_length_c                   37.929(3)
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_cell_measurement_theta_min      3.08
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_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103(2)
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_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       RAXIS-RAPID
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_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
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_diffrn_reflns_limit_l_min       -45
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_diffrn_source_voltage           50.0000
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_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       prism
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4042
_reflns_number_total             8190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02092_si_002.cif
_cod_data_source_block
F:\Petra2017\Bitter\BM3263-acetone\ref-nagytheta\ref6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C51.50 H61 O11.50'
_cod_database_code               1547039
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              22296
_shelx_hkl_checksum              8177