5,17-Dibromo-26,28-dihydroxy-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
Liu, Ling-Ling; Chen, Lu-Sheng; Ma, Jian-Ping; Guo, Dian-Shun; Acta Crystallographica Section E 67 (2011) o1110–o1111; doi:10.1107/S1600536811013043

data_2230034
_publ_section_title
;
 5,17-Dibromo-26,28-dihydroxy-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
;
_journal_coeditor_code           IM2275
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1110
_journal_page_last               o1111
_journal_paper_doi               10.1107/S1600536811013043
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H26 Br2 O4 S4'
_chemical_formula_moiety         'C30 H26 Br2 O4 S4'
_chemical_formula_sum            'C30 H26 Br2 O4 S4'
_chemical_formula_weight         738.57
_chemical_name_systematic
;
5,17-Dibromo-26,28-dihydroxy-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.904(2)
_cell_angle_beta                 95.6140(10)
_cell_angle_gamma                107.738(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3788(16)
_cell_length_b                   11.712(2)
_cell_length_c                   14.768(3)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.688
_cell_measurement_theta_min      2.448
_cell_volume                     1513.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7993
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.4777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.5589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4162
_reflns_number_total             5513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2275.cif
_cod_data_source_block           I
_cod_original_cell_volume        1513.5(4)
_cod_database_code               2230034
_cod_database_fobs_code          2230034