Reversible morphological changes of assembled supramolecular amphiphiles triggered by pH-modulated host-guest interactions.
Olson, M. A.; Messina, M. S.; Thompson, J. R.; Dawson, T. J.; Goldner, A. N.; Gaspar, D. K.; Vazquez, M.; Lehrman, J. A.; Sue, A. C.-H.; Organic & biomolecular chemistry 14 (2016) 5714–5720; doi:10.1039/c6ob00109b

data_7154967
_publ_section_title
;
 Reversible morphological changes of assembled supramolecular amphiphiles
 triggered by pH-modulated host-guest interactions.
;
_journal_issue                   24
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5714
_journal_page_last               5720
_journal_paper_doi               10.1039/c6ob00109b
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C22 H34 N2 O6, C12 H14 N2 2+, 2(F6 P -)'
_chemical_formula_sum            'C34 H48 F12 N4 O6 P2'
_chemical_formula_weight         898.70
_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
_audit_update_record
;
2013-07-16 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                79.387(1)
_cell_angle_beta                 79.478(1)
_cell_angle_gamma                84.213(1)
_cell_formula_units_Z            1
_cell_length_a                   8.1218(9)
_cell_length_b                   11.2172(12)
_cell_length_c                   11.2671(12)
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.85
_cell_volume                     989.55(19)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5054
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12A'
_exptl_crystal_colour            'Very dark blue'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+1.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                2855
_reflns_number_total             3465
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            c6ob00109b2.cif
_cod_data_source_block           k1293
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7154967.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7154967