Tetraiodoethynyl resorcinarene cavitands as multivalent halogen bond donors
L. Turunen; N. K. Beyeh; F. Pan; A. Valkonen; K. Rissanen; Chem.Commun. 50 (2014) 15920–; doi:10.1039/C4cc07771G

data_7116128
_publ_section_title
;
 Tetraiodoethynyl resorcinarene cavitands as multivalent halogen bond
 donors
;
_journal_name_full               Chem.Commun.
_journal_page_first              15920
_journal_paper_doi               10.1039/C4cc07771G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C64 H68 I4 O8, 3.7(C4 H8 O2), 0.3(O)'
_chemical_formula_sum            'C78.8 H97.6 I4 O15.7'
_chemical_formula_weight         1803.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.532(2)
_cell_angle_beta                 101.5835(19)
_cell_angle_gamma                113.200(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9822(4)
_cell_length_b                   16.9494(5)
_cell_length_c                   17.6201(4)
_cell_measurement_reflns_used    11732
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.0410
_cell_measurement_theta_min      3.4420
_cell_volume                     3935.3(2)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2011 (Burla, et. al., 2012)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22925
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.332
_exptl_absorpt_coefficient_mu    12.945
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.31. Analytical numeric
absorption correction using a multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995).
Acta Cryst. A51, 887-897) Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.521
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13955
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+7.2423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11795
_reflns_number_total             13955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc07771g2.cif
_cod_data_source_block           4b.dioxane
_cod_original_cell_volume        3935.34(19)
_cod_original_formula_sum        'C78.80 H97.60 I4 O15.70'
_cod_database_code               7116128
_shelx_estimated_absorpt_t_min   0.112
_shelx_estimated_absorpt_t_max   0.625
_shelxl_version_number           2013-4
_shelx_res_checksum              28465