5,17-Dibromo-26,28-bis[(methoxycarbonyl)methoxy]-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
Zhang, Li-Jing; Liu, Ling-Ling; Liu, Qi-Kui; Guo, Dian-Shun; Acta Crystallographica Section E 68 (2012) o1353–o1354; doi:10.1107/S1600536812014559

data_2234711
_publ_section_title
;
 5,17-Dibromo-26,28-bis[(methoxycarbonyl)methoxy]-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
;
_journal_coeditor_code           LD2052
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1353
_journal_page_last               o1354
_journal_paper_doi               10.1107/S1600536812014559
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C36 H34 Br2 O8 S4'
_chemical_formula_moiety         'C36 H34 Br2 O8 S4'
_chemical_formula_sum            'C36 H34 Br2 O8 S4'
_chemical_formula_weight         882.69
_chemical_name_systematic
;
5,17-Dibromo-26,28-bis[(methoxycarbonyl)methoxy]-25,27-dipropoxy-2,8,14,20-
tetrathiacalix[4]arene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.065(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.024(3)
_cell_length_b                   14.808(3)
_cell_length_c                   15.872(3)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.535
_cell_measurement_theta_min      2.408
_cell_volume                     3708.2(12)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19322
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.7402
_exptl_absorpt_correction_T_min  0.4547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                4908
_reflns_number_total             6989
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        3708.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234711
_cod_database_fobs_code          2234711