Supramolecular versatility in the solid-state complexes of para-sulphonatocalix[4]arene with phenanthroline
Leśniewska, Barbara; Danylyuk, Oksana; Suwinska, Kinga; Wojciechowski, Tomasz; Coleman, Anthony W.; CrystEngComm 13 (2011) 3265–; doi:10.1039/c0ce00515k

data_7205631
_publ_section_title
;
 Supramolecular versatility in the solid-state complexes of
 para-sulphonatocalix[4]arene with phenanthroline
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3265
_journal_paper_doi               10.1039/c0ce00515k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'2(C28 H20 O16 S4)4-,(C12 H10 N2)2+, 3(C12 H9 N2)1+, (Al 6(H2 O))3+, 18(H2 O)'
_chemical_formula_sum            'C104 H111 Al N8 O56.95 S8'
_chemical_formula_weight         2667.72
_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                71.799(2)
_cell_angle_beta                 85.778(2)
_cell_angle_gamma                71.8040(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9590(3)
_cell_length_b                   17.5000(5)
_cell_length_c                   24.0040(7)
_cell_measurement_reflns_used    21458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.55
_cell_volume                     5668.9(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    0.0746
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19281
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2775
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1777
_refine_ls_number_reflns         19281
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+24.9656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                13377
_reflns_number_total             19281
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0ce00515k.txt
_cod_data_source_block           phe_al
_cod_database_code               7205631