Stepped layers in the complexes of para-sulfonatocalix[6]arene with dimethylammonium and bis-6-aminohexylammonium cations
Lazar, Adina N.; Danylyuk, Oksana; Suwinska, Kinga; Kassab, Rima; Coleman, Anthony W.; New Journal of Chemistry 32 (2008) 2116–; doi:10.1039/b811130h

data_7052031
_publ_section_title
;
 Stepped layers in the complexes of para-sulfonatocalix[6]arene with
 dimethylammonium and bis-6-aminohexylammonium cations
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2116
_journal_paper_doi               10.1039/b811130h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C42 H30 O24 S6, 2(C12 H32 N3), 10(O)'
_chemical_formula_sum            'C66 H94 N6 O34 S6'
_chemical_formula_weight         1706.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.721(2)
_cell_angle_beta                 111.948(2)
_cell_angle_gamma                91.773(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8372(4)
_cell_length_b                   12.2645(4)
_cell_length_c                   15.1670(6)
_cell_measurement_reflns_used    10869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.91
_cell_volume                     1932.05(13)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Johnson & Burnet, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21525
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.125
_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   1.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.857
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.1345
_refine_ls_shift/su_max          1.637
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3957
_refine_ls_wR_factor_ref         0.4148
_reflns_number_gt                3797
_reflns_number_total             4656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811130h.txt
_cod_data_source_block           c6s_bis6aminohexylamine
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1932.1(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052031