Conformationally Flexiblep-Sulfonated Calix[5]arene Binding with Large Bis-Phosphonium Cations
Ling, Irene; Alias, Yatimah; Skelton, Brian W.; Raston, Colin L.; Crystal Growth & Design 12 (2012) 1564–; doi:10.1021/cg201615u

data_4505582
_publ_section_title
;
 Conformationally Flexiblep-Sulfonated Calix[5]arene Binding with Large
 Bis-Phosphonium Cations
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1564
_journal_paper_doi               10.1021/cg201615u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
;
2(C44 H38 P2), C35 H25 O20 S5, 0.33(H16 Gd O8), 11.85(H2 O)
;
_chemical_formula_sum            'C123 H130 Gd0.33 O34.5 P4 S5'
_chemical_formula_weight         2496.87
_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_date             2011-07-07T15:10:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.424(3)
_cell_angle_beta                 70.744(3)
_cell_angle_gamma                63.200(3)
_cell_formula_units_Z            2
_cell_length_a                   17.3959(6)
_cell_length_b                   18.1202(5)
_cell_length_c                   25.2906(7)
_cell_measurement_reflns_used    16607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3889
_cell_measurement_theta_min      3.4524
_cell_volume                     6605.6(4)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.021069658
_diffrn_orient_matrix_UB_12      -0.0439743259
_diffrn_orient_matrix_UB_13      0.0088707958
_diffrn_orient_matrix_UB_21      0.006634592
_diffrn_orient_matrix_UB_22      -0.0062737647
_diffrn_orient_matrix_UB_23      -0.0277654046
_diffrn_orient_matrix_UB_31      0.0413485777
_diffrn_orient_matrix_UB_32      0.0037088209
_diffrn_orient_matrix_UB_33      -0.0078608259
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69892
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2611
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         2.473
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1693
_refine_ls_number_reflns         35804
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1753P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2962
_refine_ls_wR_factor_ref         0.3186
_reflns_number_gt                16424
_reflns_number_total             35804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg201615u_si_001.cif
_cod_data_source_block           101215i
_cod_original_cell_volume        6605.6(3)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C123 H130 Gd0.33 O34.50 P4 S5'
_cod_database_code               4505582