Kinetic and spectroscopic responses of pH-sensitive nanoparticles: influence of the silica matrix
Clasen, Anne; Wenderoth, Sarah; Tavernaro, Isabella; Fleddermann, Jana; Kraegeloh, Annette; Jung, Gregor; RSC Advances 9 (2019) 35695–; doi:10.1039/C9RA06047B

data_7234973
_publ_section_title
;
 Kinetic and spectroscopic responses of pH-sensitive nanoparticles:
 influence of the silica matrix
;
_journal_issue                   61
_journal_name_full               'RSC Advances'
_journal_page_first              35695
_journal_paper_doi               10.1039/C9RA06047B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C20 H11 Br F6 O7 S2, C4 H8 O2'
_chemical_formula_sum            'C24 H19 Br F6 O9 S2'
_chemical_formula_weight         709.42
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-03-21 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.397(6)
_cell_angle_beta                 97.733(6)
_cell_angle_gamma                98.586(6)
_cell_formula_units_Z            1
_cell_length_a                   5.3792(7)
_cell_length_b                   10.8315(14)
_cell_length_c                   13.1574(17)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.25
_cell_volume                     705.67(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      152(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12193
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         1.663
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetic ester'
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+0.9389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2568
_reflns_number_total             3213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06047b2.cif
_cod_data_source_block           sh3785
_cod_database_code               7234973
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014/6
_shelx_res_checksum              16434