Water-soluble amino(ethanesulfonate) and [bis(ethanesulfonate)] anthracenes as fluorescent photoinduced electron transfer (PET) pH indicators and Fe3+chemosensors
Cardona, Maria A.; Mallia, Carl J.; Baisch, Ulrich; Magri, David C.; RSC Adv. 6 (2016) 3783–; doi:10.1039/C5RA22341E

data_7223771
_publ_section_title
;
 Water-soluble amino(ethanesulfonate) and [bis(ethanesulfonate)]
 anthracenes as fluorescent photoinduced electron transfer (PET) pH
 indicators and Fe3+chemosensors
;
_journal_issue                   5
_journal_name_full               'RSC Adv.'
_journal_page_first              3783
_journal_paper_doi               10.1039/C5RA22341E
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C18 H20 K N O4 S, H2 O'
_chemical_formula_sum            'C18 H22 K N O5 S'
_chemical_formula_weight         403.52
_chemical_name_systematic
'potassium amino(ethanesulfonate)anthracene dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.236(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.671(5)
_cell_length_b                   8.6038(19)
_cell_length_c                   9.530(2)
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.445
_cell_volume                     1915.7(7)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16779
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         1.690
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.7854.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0594P)^2^+1.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3514
_reflns_number_total             4615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra22341e2.cif
_cod_data_source_block           dcm140003p21c
_cod_original_cell_volume        1915.8(7)
_cod_database_code               7223771
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
;
_shelx_res_checksum              1202
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2014-02-28
_olex2_submission_original_sample_id dcm140003
_olex2_submission_special_instructions 'No special instructions were received'