5,11,17,23-Tetrabromo-25,26,27,28-tetrakis(4-tolylsulfonyloxy)-2,8,14,20-tetrathiacalix[4]arene dichloromethane solvate
Chen, Yue-Feng; Liu, Yang; Ma, Jian-Ping; Guo, Dian-Shun; Acta Crystallographica Section E 66 (2010) o871–o872; doi:10.1107/S1600536810009554

data_2225423
_publ_section_title
;
 5,11,17,23-Tetrabromo-25,26,27,28-tetrakis(4-tolylsulfonyloxy)-2,8,14,20-tetrathiacalix[4]arene
 dichloromethane solvate
;
_journal_coeditor_code           BG2335
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o871
_journal_page_last               o872
_journal_paper_doi               10.1107/S1600536810009554
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C52 H36 Br4 O12 S8, C H2 Cl2'
_chemical_formula_moiety         'C52 H36 Br4 O12 S8, C H2 Cl2'
_chemical_formula_sum            'C53 H38 Br4 Cl2 O12 S8'
_chemical_formula_weight         1513.85
_chemical_name_systematic
;
5,11,17,23-Tetrabromo-25,26,27,28-tetrakis(4-tolylsulfonyloxy)-2,8,14,20-
tetrathiacalix[4]arene dichloromethane solvate
;
_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                 103.350(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6945(14)
_cell_length_b                   20.793(2)
_cell_length_c                   23.190(3)
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.493
_cell_measurement_theta_min      2.358
_cell_volume                     5955.7(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30976
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.132
_exptl_absorpt_correction_T_max  0.7050
_exptl_absorpt_correction_T_min  0.4534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11092
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7807
_reflns_number_total             11092
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2335.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5955.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225423
_cod_database_fobs_code          2225423