Comparable Inclusion and Aggregation Structures ofp-Sulfonatothiacalix[4]arene andp-Sulfonatocalix[4]arene upon Complexation with Quinoline Guests
Liu, Yu; Chen, Kun; Guo, Dong-Sheng; Li, Qiang; Song, Hai-Bin; Crystal Growth & Design 7 (2007) 2601–; doi:10.1021/cg070607s

data_4504444
_publ_section_title
;
 Comparable Inclusion and Aggregation Structures
 ofp-Sulfonatothiacalix[4]arene andp-Sulfonatocalix[4]arene upon
 Complexation with Quinoline Guests
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2601
_journal_paper_doi               10.1021/cg070607s
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C40 H54 N2.5 O25 S4'
_chemical_formula_weight         1098.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.059(2)
_cell_angle_beta                 76.398(2)
_cell_angle_gamma                82.312(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3509(18)
_cell_length_b                   13.869(2)
_cell_length_c                   16.973(3)
_cell_measurement_reflns_used    4069
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.35
_cell_volume                     2635.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  '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
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_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12967
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.9249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1151
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
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_refine_ls_number_reflns         9071
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1776P)^2^+3.6604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.3142
_reflns_number_gt                5230
_reflns_number_total             9071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070607s-file005.cif
_cod_data_source_block           060401c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2635.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H54 N2.50 O25 S4'
_cod_database_code               4504444