Small-molecule/polymer recognition triggers aqueous-phase assembly and encapsulation.
Zhou, Zhun; Bong, Dennis; Langmuir : the ACS journal of surfaces and colloids 29 (2013) 144–150; doi:10.1021/la304457y

data_4507436
_publ_section_title
;
 Small-molecule/polymer recognition triggers aqueous-phase assembly and
 encapsulation.
;
_journal_issue                   1
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              144
_journal_page_last               150
_journal_paper_doi               10.1021/la304457y
_journal_volume                  29
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C4 H3 F N2 O2, C3 H6 N6'
_chemical_formula_sum            'C7 H9 F N8 O2'
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_symmetry_Int_Tables_number      15
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_cell_angle_gamma                90
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_cell_length_c                   18.9105(5)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     2028.81(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.527159E-1
_diffrn_orient_matrix_UB_12      -0.603497E-1
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_diffrn_orient_matrix_UB_21      -0.03764
_diffrn_orient_matrix_UB_22      0.513842E-1
_diffrn_orient_matrix_UB_23      -0.399384E-1
_diffrn_orient_matrix_UB_31      0.105847E-1
_diffrn_orient_matrix_UB_32      -0.117838
_diffrn_orient_matrix_UB_33      -0.279534E-1
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22130
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.23
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.3896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                1847
_reflns_number_total             2323
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            la304457y_si_002.cif
_cod_data_source_block           Bong1886
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4507436