Fluorescence switching with subphthalocyanine-dihydroazulene dyads
Gotfredsen, Henrik; Kilde, Martin Drøhse; Santella, Marco; Kadziola, Anders; Nielsen, Mogens Brøndsted; Molecular Systems Design & Engineering 4 (2019) 199–; doi:10.1039/C8ME00075A

data_1554192
_publ_section_title
;
 Fluorescence switching with subphthalocyanine-dihydroazulene dyads
;
_journal_issue                   1
_journal_name_full               'Molecular Systems Design &amp; Engineering'
_journal_page_first              199
_journal_paper_doi               10.1039/C8ME00075A
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C46 H27 B N8 O'
_chemical_formula_weight         718.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-13 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                71.92(6)
_cell_angle_beta                 80.91(5)
_cell_angle_gamma                71.19(4)
_cell_formula_units_Z            2
_cell_length_a                   10.374(14)
_cell_length_b                   12.619(14)
_cell_length_c                   15.496(17)
_cell_measurement_reflns_used    47387
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.31
_cell_volume                     1822(4)
_computing_cell_refinement       'APEX3 v.2016.9-0, Bruker/Nonius'
_computing_data_collection       'APEX3 v.2016.9-0, Bruker/Nonius'
_computing_data_reduction        'APEX3 v.2016.9-0, Bruker/Nonius'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'APEX3 v.2016.9-0, Bruker/Nonius'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full .974
_diffrn_measured_fraction_theta_max .974
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47387
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_refine_diff_density_max         1.261
_refine_diff_density_min         -.454
_refine_diff_density_rms         .063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+1.8569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                5054
_reflns_number_total             6522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8me00075a2.cif
_cod_data_source_block           mo_d8v1983_0m
_cod_database_code               1554192