Tetraphenylethene-Based Star Shaped Porphyrins: Synthesis, Self-assembly, and Optical and Photophysical Study.
Rananaware, Anushri; Bhosale, Rajesh S.; Ohkubo, Kei; Patil, Hemlata; Jones, Lathe A.; Jackson, Sam L.; Fukuzumi, Shunichi; Bhosale, Sidhanath V.; Bhosale, Sheshanath V.; The Journal of organic chemistry 80 (2015) 3832–3840; doi:10.1021/jo502760e

data_4030942
_publ_section_title
;
 Tetraphenylethene-Based Star Shaped Porphyrins: Synthesis, Self-assembly,
 and Optical and Photophysical Study.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3832
_journal_page_last               3840
_journal_paper_doi               10.1021/jo502760e
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C31 H22 O S'
_chemical_formula_sum            'C31 H22 O S'
_chemical_formula_weight         442.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.343(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5812(7)
_cell_length_b                   47.120(6)
_cell_length_c                   9.2435(11)
_cell_measurement_temperature    200(2)
_cell_volume                     2365.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            83300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.921
_diffrn_reflns_theta_min         1.729
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.667
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         18751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0638P)^2^+1.0146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                13348
_reflns_number_total             19180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo502760e_si_001.cif
_cod_data_source_block           compound3
_cod_depositor_comments          'Adding full bibliography for 4030942.cif.'
_cod_database_code               4030942
_shelx_shelxl_version_number     2014/7
_exptl_crystal_f_000'            928.84
_shelx_res_checksum              20445
_shelx_hkl_checksum              64413