Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems
Yamada, Manabu; Hamada, Fumio; Crystal Growth & Design 15 (2015) 1889–; doi:10.1021/acs.cgd.5b00065

data_4516275
_publ_section_title
;
 Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1889
_journal_paper_doi               10.1021/acs.cgd.5b00065
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C52 H68 Br4 O4 S4'
_chemical_formula_sum            'C52 H68 Br4 O4 S4'
_chemical_formula_weight         1204.96
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                102.319(4)
_cell_angle_beta                 104.777(4)
_cell_angle_gamma                101.482(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8299(15)
_cell_length_b                   17.253(3)
_cell_length_c                   18.068(3)
_cell_measurement_reflns_used    13192
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      3.03
_cell_volume                     2788.5(8)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22016
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.085
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2837
_reflns_number_gt                5410
_reflns_number_total             10023
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg5b00065_si_004.cif
_cod_data_source_block           TC4A-Br-Heptyl
_cod_original_cell_volume        2788.5(7)
_cod_database_code               4516275