Unusual donor-acceptor system MnIIPc-TCNQ/F4-TCNQ and the properties of the mixed single crystals of the metal phthalocyanines with organic acceptor molecules
Kataeva, Olga; Metlushka, Kirill; Ivshin, Kamil; Nikitina, Kristina; Alfonsov, Vladimir; Vandyukov, Alexander; Khrizanforov, Mikhail; Budnikova, Yulia H.; Sinyashin, Oleg Geroldovich; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Knupfer, Martin; Dalton Transactions  (2019) –; doi:10.1039/C9DT03642C

data_7701352
_publ_section_title
;
 Unusual donor-acceptor system MnIIPc-TCNQ/F4-TCNQ and the properties of
 the mixed single crystals of the metal phthalocyanines with organic
 acceptor molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03642C
_journal_year                    2019
_chemical_formula_moiety         'C32 H20 Mn N8 O2, C12 F4 N4, 4(C6 H12 N2 O)'
_chemical_formula_sum            'C68 H68 F4 Mn N20 O6'
_chemical_formula_weight         1392.36
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-15 deposited with the CCDC.    2019-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                74.6000(10)
_cell_angle_beta                 79.8630(10)
_cell_angle_gamma                89.0450(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7022(2)
_cell_length_b                   11.6296(3)
_cell_length_c                   16.8340(4)
_cell_measurement_reflns_used    7973
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      66.54
_cell_measurement_theta_min      2.77
_cell_volume                     1616.03(7)
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Bruker Kappa Apex Duo CCD'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19514
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.641
_diffrn_reflns_theta_max         66.641
_diffrn_reflns_theta_min         2.767
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5) '
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0572
_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^)+(0.1340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4855
_reflns_number_total             5632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03642c2.cif
_cod_data_source_block           met330a
_cod_database_code               7701352
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              57648