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_7701354
_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 H4 N4, 4(C4 H9 N O)'
_chemical_formula_sum            'C60 H60 Mn N16 O6'
_chemical_formula_weight         1156.18
_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
;
2019-07-31 deposited with the CCDC.    2019-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                74.183(4)
_cell_angle_beta                 75.806(3)
_cell_angle_gamma                85.511(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5252(5)
_cell_length_b                   10.6614(7)
_cell_length_c                   16.8696(10)
_cell_measurement_reflns_used    2398
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.64
_cell_volume                     1430.09(16)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46196
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         2.581
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prizm
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.683
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0707
_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^)+(0.0955P)^2^+0.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03642c2.cif
_cod_data_source_block           k1305_0m-1-13
_cod_database_code               7701354
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              96089