Structural Diversity in the Crystalline Complexes ofpara-Sulfonato-calix[4]arene with Bipyridinium Derivatives
Danylyuk, Oksana; Leśniewska, Barbara; Suwinska, Kinga; Matoussi, Nabila; Coleman, Anthony W.; Crystal Growth & Design 10 (2010) 4542–; doi:10.1021/cg100831c

data_4501996
_publ_section_title
;
 Structural Diversity in the Crystalline Complexes
 ofpara-Sulfonato-calix[4]arene with Bipyridinium Derivatives
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4542
_journal_paper_doi               10.1021/cg100831c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
;
 2(C28H20O16S4 4-),2(C12H14N2 2+)C6H7N 1+,Al(H2O)6 3+,O7H4,C2OH6
;
_chemical_formula_sum            'C88 H97 Al N5 O46 S8'
_chemical_formula_weight         2244.25
_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                102.7541(6)
_cell_angle_beta                 95.0592(7)
_cell_angle_gamma                93.755(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5852(3)
_cell_length_b                   12.3474(3)
_cell_length_c                   17.3879(3)
_cell_measurement_reflns_used    17822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.75
_cell_volume                     2407.21(10)
_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_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9897
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1169
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.055
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+2.5707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                9020
_reflns_number_total             9816
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg100831c_si_002.cif
_cod_data_source_block           complex_5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2407.2(1)
_cod_database_code               4501996