Cellular uptake of a fluorescent vanadyl sulfonylcalix[4]arene
Carl Redshaw; Mark R. J. Elsegood; Joseph A. Wright; Hugo Baillie-Johnson; Takehiko Yamato; Stephen De Giovanni; Anja Mueller; Chem.Commun. 48 (2012) 1129–; doi:10.1039/c2cc16480a

data_7107221
_publ_section_title
;
 Cellular uptake of a fluorescent vanadyl sulfonylcalix[4]arene
;
_journal_name_full               Chem.Commun.
_journal_page_first              1129
_journal_paper_doi               10.1039/c2cc16480a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C54 H76 O4, C2 H3 N'
_chemical_formula_structural     'Cax[4](OH)2(OPent)2, MeCN'
_chemical_formula_sum            'C56 H79 N O4'
_chemical_formula_weight         830.20
_chemical_name_common            1,3-Dipentoxy-p-tert-butylcalix(4)areneH2
_chemical_name_systematic
;
1,3-Dipentoxy-p-tert-butylcalix[4]areneH2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.527(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6800(7)
_cell_length_b                   11.5784(4)
_cell_length_c                   23.5588(9)
_cell_measurement_reflns_used    6760
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.4996
_cell_measurement_theta_min      3.1585
_cell_volume                     5059.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40390
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1007
_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^)+(0.0882P)^2^+11.2386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                4119
_reflns_number_total             6590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc16480a.txt
_cod_data_source_block           L(OH)2(OPent)2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7107221