1,3-Alternate thiacalix[4]bisazacrown chloroform disolvate
Li, Xiong; Gong, Shu-Ling; Liu, Yu-Fang; Zheng, Qin; Chen, Yuan-Yin; Acta Crystallographica Section E 63 (2007) o2097–o2098; doi:10.1107/S1600536807013785

data_2213419
_publ_section_title
;
 1,3-Alternate thiacalix[4]bisazacrown chloroform disolvate
;
_journal_coeditor_code           IS2152
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2097
_journal_page_last               o2098
_journal_paper_doi               10.1107/S1600536807013785
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C54 H68 N4 O8 S4, 2C H Cl3'
_chemical_formula_moiety         'C54 H68 N4 O8 S4, 2(C H Cl3)'
_chemical_formula_sum            'C56 H70 Cl6 N4 O8 S4'
_chemical_formula_weight         1268.10
_chemical_name_systematic
;
5,11,17,23-tert-butyl-25,27:26,28-bis[oxy(2,8-dioxo-3,7-diazanonamethy
lene)oxy]-2,8,14,20-tetrathiacalix[4]arene chloroform disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8177(15)
_cell_length_b                   16.5383(11)
_cell_length_c                   17.7990(12)
_cell_measurement_reflns_used    7479
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.46
_cell_volume                     6198.5(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18287
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.8107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+7.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                5336
_reflns_number_total             6416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2152.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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213419
_cod_database_fobs_code          2213419