Optoelectronic parameters of peripherally tetra-substituted copper(ii) phthalocyanines and fabrication of a photoconductive diode for various conditions
Günsel, Armağan; Bilgiçli, Ahmet T.; Tüzün, Burak; Pişkin, Hasan; Yarasir, M. Nilüfer; Gündüz, Bayram; New Journal of Chemistry 44 (2020) 369–380; doi:10.1039/C9NJ05287A

data_7059152
_publ_section_title
;
 Optoelectronic parameters of peripherally tetra-substituted copper(ii)
 phthalocyanines and fabrication of a photoconductive diode for various
 conditions
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              369
_journal_page_last               380
_journal_paper_doi               10.1039/C9NJ05287A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C15 H7 F3 N2 O2'
_chemical_formula_sum            'C15 H7 F3 N2 O2'
_chemical_formula_weight         304.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-20 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.077(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.857(3)
_cell_length_b                   8.174(2)
_cell_length_c                   17.195(5)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.7641
_cell_measurement_theta_min      21.8723
_cell_volume                     1371.7(7)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5681
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
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_exptl_absorpt_correction_T_min  0.70
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_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.152
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_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.3835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1335
_reflns_number_total             2400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05287a2.cif
_cod_data_source_block           4of_ligand
_cod_depositor_comments
;Adding full bibliography for 7059152.cif.

 Adding full bibliography for 7059152.cif.
;
_cod_original_cell_volume        1371.8(7)
_cod_database_code               7059152
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
;
_shelx_res_checksum              71930
_olex2_submission_special_instructions 'No special instructions were received'