Breaking down the para-sulfonato-calix[4]arene bilayer motif into tapes and fences: the solid-state structure of the complex with 6-methoxyquinoline
Shkurenko, Oleksandr; Suwinska, Kinga; Coleman, Anthony W.; CrystEngComm 10 (2008) 821–; doi:10.1039/b801435c

data_7201967
_publ_section_title
;
 Breaking down the para-sulfonato-calix[4]arene bilayer motif into
 tapes and fences: the solid-state structure of the complex with
 6-methoxyquinoline
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              821
_journal_paper_doi               10.1039/b801435c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety
'C28 H20 O16 S4 4-, 4 (C10 H10 N1 O1 1+), 12 (H2 O)'
_chemical_formula_sum            'C68 H84 N4 O32 S4'
_chemical_formula_weight         1597.63
_chemical_name_common            C4S20
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-03-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.174(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6133(3)
_cell_length_b                   18.2159(3)
_cell_length_c                   38.3918(5)
_cell_measurement_reflns_used    155606
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.75
_cell_volume                     14302.9(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       '\f and \w 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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            73665
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'slightly yellow'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00020(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         14581
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+69.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                12758
_reflns_number_total             14581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801435c.txt
_cod_data_source_block           20_sc4
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7201967