Halogen bonded analogues of deep cavity cavitands
N. Kodiah Beyeh; Mario Cetina; Kari Rissanen; Chem.Commun. 50 (2014) 1959–; doi:10.1039/c3cc49010f

data_7111959
_publ_section_title
;
 Halogen bonded analogues of deep cavity cavitands
;
_journal_name_full               Chem.Commun.
_journal_page_first              1959
_journal_paper_doi               10.1039/c3cc49010f
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C80 H128 N4 O8, 4(Cl), C4 H8 O2'
_chemical_formula_sum            'C84 H136 Cl4 N4 O10'
_chemical_formula_weight         1503.76
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-24T20:49:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.8360(10)
_cell_angle_beta                 83.606(2)
_cell_angle_gamma                63.8360(10)
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_cell_length_a                   14.9721(4)
_cell_length_b                   16.4049(5)
_cell_length_c                   20.2775(5)
_cell_measurement_reflns_used    10856
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      0.407
_cell_volume                     4368.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Apex II Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32607
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.584
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.191
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_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. SADABS 2008/2; University of G\"ottingen: G\"ottingen,
        Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.875
_refine_diff_density_min         -1.074
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1796P)^2^+14.2628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2918
_refine_ls_wR_factor_ref         0.3413
_reflns_number_gt                10486
_reflns_number_total             16172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49010f.txt
_cod_data_source_block           8@4
_cod_database_code               7111959