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_7205630
_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
'(C28 H18 O16 s4)6-, 6(C12 H9 N2)1+, 2(H2 O) 16O'
_chemical_formula_sum            'C100 H76.54 N12 O34.01 S4'
_chemical_formula_weight         2118.74
_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                67.989(2)
_cell_angle_beta                 68.407(1)
_cell_angle_gamma                73.523(1)
_cell_formula_units_Z            2
_cell_length_a                   15.7679(4)
_cell_length_b                   19.3917(4)
_cell_length_c                   20.0469(7)
_cell_measurement_reflns_used    15631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.55
_cell_volume                     5208.0(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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    0.0368
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17578
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2193
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2082
_refine_ls_number_reflns         17578
_refine_ls_number_restraints     3114
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1353P)^2^+11.8103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.2752
_reflns_number_gt                14533
_reflns_number_total             17578
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0ce00515k.txt
_cod_data_source_block           phen_18
_cod_original_cell_volume        5208.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205630