Design of two-photon absorbing fluorophores for FRET antenna-core oxygen probes
Zheng, Zheng; Ayhan, Mehmet Menaf; Liao, Yuan-Yuan; Calin, Nathalie; Bucher, Christophe; Andraud, Chantal; Bretonnière, Yann; New Journal of Chemistry 42 (2018) 7914–; doi:10.1039/C7NJ05073A

data_7056959
_publ_section_title
;
 Design of two-photon absorbing fluorophores for FRET antenna-core oxygen
 probes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7914
_journal_paper_doi               10.1039/C7NJ05073A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C45 H50 S2'
_chemical_formula_sum            'C45 H50 S2'
_chemical_formula_weight         654.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-12 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.721(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5324(13)
_cell_length_b                   7.4286(5)
_cell_length_c                   27.642(2)
_cell_measurement_reflns_used    10494
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.9310
_cell_measurement_theta_min      4.8360
_cell_volume                     3712.1(5)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'SHELXLe  (Sheldrick, 2011)'
_computing_publication_material  'SHELXLe  (Sheldrick, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27659
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.030
_diffrn_reflns_theta_min         3.229
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.5506
_exptl_crystal_size_mid          0.4232
_exptl_crystal_size_min          0.1314
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_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^+1.5837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5821
_reflns_number_total             6582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05073a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7056958--7056959.cif.'
_cod_original_cell_volume        3712.0(5)
_cod_database_code               7056959
_shelxl_version_number           2013-4
_shelx_res_checksum              99141