Pyridyl vs bipyridyl anchoring groups of porphyrin sensitizers for dye sensitized solar cells
Coutsolelos, Athanassios G.; Angaridis, Panagiots; Ferentinos, Eleftherios; Ladomenou, Kalliopi; Nikolaou, Vasilis; Charalambidis, Georgios; Sharma, Ganesh D.; Biswas, S.; RSC Adv.  (2016) –; doi:10.1039/C5RA23445J

data_7224315
_publ_section_title
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 Pyridyl vs bipyridyl anchoring groups of porphyrin sensitizers for dye
 sensitized solar cells
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA23445J
_journal_year                    2016
_chemical_formula_sum            'C44 H38 N6 O Zn'
_chemical_formula_weight         732.17
_chemical_name_common
'5-(4-tert-butylphenyl)-15-bipyridine-porphyrin zinc'
_chemical_name_systematic
zinc{5-(4-tert-butylphenyl)-15-[4-(2,2'-bipyridine)]-porphyrinato}
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.94(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.201(7)
_cell_length_b                   10.863(2)
_cell_length_c                   32.160(6)
_cell_measurement_temperature    293(2)
_cell_volume                     7317(3)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_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  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            47595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.6868
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, THF'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+1.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4730
_reflns_number_total             9536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra23445j2.cif
_cod_data_source_block           pabipy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7224315