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_7056958
_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         'C65 H64 N2'
_chemical_formula_sum            'C65 H64 N2'
_chemical_formula_weight         873.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                79.770(6)
_cell_angle_beta                 87.148(6)
_cell_angle_gamma                69.427(8)
_cell_formula_units_Z            2
_cell_length_a                   11.0704(9)
_cell_length_b                   14.3596(11)
_cell_length_c                   17.1745(10)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.9740
_cell_measurement_theta_min      3.8390
_cell_volume                     2515.2(3)
_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 0.9895
_diffrn_measured_fraction_theta_max 0.988
_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  0.0868
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35024
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.219
_diffrn_reflns_theta_min         3.872
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.801
_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 pale yellow'
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.3797
_exptl_crystal_size_mid          0.1906
_exptl_crystal_size_min          0.0583
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0884
_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^)+(0.1337P)^2^+4.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.2911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6725
_reflns_number_total             8884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05073a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7056958--7056959.cif.'
_cod_database_code               7056958
_shelxl_version_number           2013-4
_shelx_res_checksum              22591