Halogen‒halogen interactions and halogen bonding in thiacalixarene systems
Yamada, Manabu; Kanazawa, Ryo; Hamada, Fumio; CrystEngComm 16 (2014) 2605–; doi:10.1039/c3ce42535e

data_7214230
_publ_section_title
;
 Halogen--halogen interactions and halogen bonding in thiacalixarene
 systems
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2605
_journal_paper_doi               10.1039/c3ce42535e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C36 H36 I4 O4 S4'
_chemical_formula_sum            'C36 H36 I4 O4 S4'
_chemical_formula_weight         1168.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.1612(15)
_cell_angle_beta                 79.7348(18)
_cell_angle_gamma                80.1653(15)
_cell_formula_units_Z            2
_cell_length_a                   9.9688(5)
_cell_length_b                   12.4158(6)
_cell_length_c                   17.4099(10)
_cell_measurement_reflns_used    16914
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.01
_cell_volume                     2087.70(19)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20628
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1120.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9457
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.6078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8018
_reflns_number_total             9457
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ce42535e2.cif
_cod_data_source_block           TC4A-I-Pr
_cod_database_code               7214230