Synthesis and investigation of singlet oxygen production efficiency of photosensitizers based on meso-phenyl-2,5-thienylene linked porphyrin oligomers and polymers.
Khan, Rehan; Idris, Muazzam; Tuncel, Dönüs; Organic & biomolecular chemistry 13 (2015) 10496–10504; doi:10.1039/c5ob01435b

data_7154686
_publ_section_title
;
 Synthesis and investigation of singlet oxygen production efficiency of
 photosensitizers based on meso-phenyl-2,5-thienylene linked porphyrin
 oligomers and polymers.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10496
_journal_page_last               10504
_journal_paper_doi               10.1039/c5ob01435b
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C48 H36 Br2 N4 O4'
_chemical_formula_weight         892.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.316(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.973(3)
_cell_length_b                   8.5673(15)
_cell_length_c                   28.865(5)
_cell_measurement_temperature    373(2)
_cell_volume                     3943.4(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25461
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         2.411
_exptl_absorpt_coefficient_mu    2.108
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.046
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0479P)^2^+6.2881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
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_reflns_number_gt                6371
_reflns_number_total             7741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob01435b2.cif
_cod_data_source_block           P21n
_cod_depositor_comments
'Adding full bibliography for 7154686--7154687.cif.'
_cod_database_code               7154686
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2013-4
_shelx_res_checksum              9318