Charge injection phenomena at the contact interface between (5,10,15,20-tetramethylporphyrinato)cobalt(ii) and 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane single crystals
Takahashi, Yukihiro; Ishida, Kenshiro; Matsuno, Sarasa; Kurokawa, Masashi; Shimada, Takuro; Harada, Jun; Inabe, Tamotsu; CrystEngComm 23 (2021) 3975–3980; doi:10.1039/D1CE00299F

data_7242698
_publ_section_title
;
 Charge injection phenomena at the contact interface between
 (5,10,15,20-tetramethylporphyrinato)cobalt(ii) and
 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane single crystals
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3975
_journal_page_last               3980
_journal_paper_doi               10.1039/D1CE00299F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C24 H20 Co N4'
_chemical_formula_sum            'C24 H20 Co N4'
_chemical_formula_weight         423.37
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2021-02-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.333(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.385(4)
_cell_length_b                   5.4371(18)
_cell_length_c                   14.320(5)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.950
_cell_volume                     854.9(5)
_computing_cell_refinement       'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII Ultra'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.855
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.965118
_exptl_absorpt_correction_T_min  0.786281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0924 before and 0.0754 after correction.
 The Ratio of minimum to maximum transmission is 0.81.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 13230 reflections, Rint = 0.0672
 (6187 with I > 3sig(I), Rint = 0.0527)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       needle
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0378P)^2^+4.8454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1519
_reflns_number_total             1954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00299f2.cif
_cod_data_source_block           Co(tmp)_100K
_cod_depositor_comments          'Adding full bibliography for 7242698.cif.'
_cod_database_code               7242698
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              70377
_shelx_hkl_checksum              64911
_olex2_submission_special_instructions 'No special instructions were received'