Open-resorcinarenes, a new family of multivalent scaffolds.
Cominetti, Marco M. D.; Hughes, David L.; Matthews, Susan E.; Organic & biomolecular chemistry 14 (2016) 10161–10164; doi:10.1039/c6ob02164f

data_7155302
_publ_section_title
;
 Open-resorcinarenes, a new family of multivalent scaffolds.
;
_journal_issue                   43
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10161
_journal_page_last               10164
_journal_paper_doi               10.1039/c6ob02164f
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C32 H22 Cl4 O8, ca 7.5(C H4 O)'
_chemical_formula_structural
'C6H4-{CH(C6H2-2,4-(OH)2,-Cl-5)2, ca 7.5(MeOH)'
_chemical_formula_sum            'C39.5 H52 Cl4 O15.5'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-05 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                79.044(3)
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_cell_angle_gamma                71.732(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5190(3)
_cell_length_b                   12.8094(5)
_cell_length_c                   15.5844(4)
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_cell_measurement_temperature    140(2)
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_cell_volume                     2112.99(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
;
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CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
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'SHELXL-2014/7 (Sheldrick, 2014) and WINGX (Farrugia, 2012)'
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_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.992
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_exptl_absorpt_coefficient_mu    0.350
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_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies, Version 1.171.36.21 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       prism
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.106
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_refine_ls_R_factor_all          0.1377
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3401
_reflns_number_total             5493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob02164f2.cif
_cod_data_source_block           marcoc5a
_cod_depositor_comments
'Adding full bibliography for 7155301--7155304.cif.'
_cod_original_formula_sum        'C39.50 H52 Cl4 O15.50'
_cod_database_code               7155302
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18455