π-Extended hexadeca-substituted cobalt phthalocyanine as an active layer for organic field-effect transistors.
Nar, Ilgın; Atsay, Armağan; Pekbelgin Karaoğlu, Hande; Altındal, Ahmet; Hamuryudan, Esin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15017–15023; doi:10.1039/c8dt02948b

data_7047671
_publ_section_title
;
 \p-Extended hexadeca-substituted cobalt phthalocyanine as an active layer
 for organic field-effect transistors.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15017
_journal_page_last               15023
_journal_paper_doi               10.1039/c8dt02948b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C136 H128 Co N8 O10'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-23 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
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_cell_length_b                   18.6296(14)
_cell_length_c                   20.1267(15)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
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_cell_volume                     2730.0(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         2.213
_diffrn_source                   Sealed_Tube
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
_exptl_crystal_F_000             1107
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_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.737
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0678P)^2^+4.6117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6718
_reflns_number_total             10003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02948b2.cif
_cod_data_source_block           311Co_THFTolMeCNVP_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi_Scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047671.cif.
;
_cod_database_code               7047671
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              8677