Developing efficient heavy-atom-free photosensitizers applicable to TTA upconversion in polymer films
Peng, Jiang; Guo, Xinyan; Jiang, Xinpeng; Zhao, Dahui; Ma, Yuguo; Chem. Sci. 7 (2016) 1233–; doi:10.1039/C5SC03245H

data_1540517
_publ_section_title
;
 Developing efficient heavy-atom-free photosensitizers applicable to TTA
 upconversion in polymer films
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1233
_journal_paper_doi               10.1039/C5SC03245H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C H2 Cl2, C44 H24 F N5'
_chemical_formula_sum            'C45 H26 Cl2 F N5'
_chemical_formula_weight         726.61
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2014-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-05-09 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.244(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.740(5)
_cell_length_b                   21.882(9)
_cell_length_c                   28.231(11)
_cell_measurement_reflns_used    17187
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4733
_cell_measurement_theta_min      1.1777
_cell_volume                     7247(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0321
_diffrn_orient_matrix_UB_12      -0.0718
_diffrn_orient_matrix_UB_13      -0.0329
_diffrn_orient_matrix_UB_21      0.0048
_diffrn_orient_matrix_UB_22      0.0172
_diffrn_orient_matrix_UB_23      -0.0421
_diffrn_orient_matrix_UB_31      0.0321
_diffrn_orient_matrix_UB_32      -0.0149
_diffrn_orient_matrix_UB_33      -0.0024
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12996
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         1.178
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   3.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         12996
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      3.069
_refine_ls_R_factor_all          0.2311
_refine_ls_R_factor_gt           0.2184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5118
_refine_ls_wR_factor_ref         0.5154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11218
_reflns_number_total             12996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03245h2.cif
_cod_data_source_block           mx3199
_cod_depositor_comments          'Adding full bibliography for 1540517.cif.'
_cod_original_formula_sum        'C45 H26 Cl2 F N5 '
_cod_database_code               1540517
_shelxl_version_number           2013-4
_diffrn_number_total             16907
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4A-C46A = Cl3A-C46A
 1.76 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C46 \\sim Cl3A \\sim Cl4A \\sim C46A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C46A)=Sof(H46C)=Sof(H46D)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C45(H45A,H45B), C46A(H46C,H46D)
5.b Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
 C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A),
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19),
  C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
 C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
  C43(H43)
;
_shelx_res_checksum              10204
_shelx_hkl_checksum              88000