Porphyrin-Azobenzene-Bodipy Triads: Syntheses, Structures, and Photophysical Properties.
Yin, Bangshao; Kim, Taeyeon; Zhou, Mingbo; Huang, Weiming; Kim, Dongho; Song, Jianxin; Organic letters 19 (2017) 2654–2657; doi:10.1021/acs.orglett.7b00988

data_1556049
_publ_section_title
;
 Porphyrin-Azobenzene-Bodipy Triads: Syntheses, Structures, and
 Photophysical Properties.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2654
_journal_page_last               2657
_journal_paper_doi               10.1021/acs.orglett.7b00988
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C104 H100.98 N10 Ni, C6 H5 Cl, C6 Cl'
_chemical_formula_sum            'C116 H112 Cl2 N10 Ni'
_chemical_formula_weight         1775.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-30
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                72.334(5)
_cell_angle_beta                 80.809(5)
_cell_angle_gamma                82.734(5)
_cell_formula_units_Z            2
_cell_length_a                   12.6554(9)
_cell_length_b                   19.7134(10)
_cell_length_c                   21.0374(11)
_cell_measurement_reflns_used    1070
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0099
_cell_measurement_theta_min      2.9510
_cell_volume                     4919.7(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30536
_diffrn_reflns_theta_full        62.34
_diffrn_reflns_theta_max         62.34
_diffrn_reflns_theta_min         3.55
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.7151
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         15385
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1543P)^2^+0.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2576
_reflns_number_gt                10780
_reflns_number_total             15385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7b00988_si_002.cif
_cod_data_source_block           1
_cod_database_code               1556049