The Salts of Copper Octafluoro- and Hexadecafluorophthalocyanines Containing [Cu(II)(F8Pc)(4-)](2-) Dianions and [CuF16Pc](-) Monoanions.
Konarev, Dmitri V.; Troyanov, Sergey I.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Ishikawa, Manabu; Faraonov, Maxim A.; Khasanov, Salavat S.; Litvinov, Alexey L.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Inorganic chemistry 56 (2017) 1804–1813; doi:10.1021/acs.inorgchem.6b01932

data_4345165
_publ_section_title
;
 The Salts of Copper Octafluoro- and Hexadecafluorophthalocyanines
 Containing [Cu(II)(F8Pc)(4-)](2-) Dianions and [CuF16Pc](-) Monoanions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1804
_journal_page_last               1813
_journal_paper_doi               10.1021/acs.inorgchem.6b01932
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '(C32 N8 Cu H8 F8), 2(C16 H36 N), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C76 H88 Cl4 Cu F8 N10'
_chemical_formula_weight         1498.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.704(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5731(7)
_cell_length_b                   25.247(2)
_cell_length_c                   16.6358(11)
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1460
_cell_measurement_theta_min      2.0860
_cell_volume                     3588.6(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.2223
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15088
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.340
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.074
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_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.2570
_refine_ls_R_factor_gt           0.1157
_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^)+(0.0241P)^2^+12.3467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1964
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01932_si_002.cif
_cod_data_source_block           CuPcF8-2TBA
_cod_depositor_comments
'Adding full bibliography for 4345165--4345166.cif.'
_cod_database_code               4345165
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2013-4
_shelx_res_checksum              3505
_shelx_hkl_checksum              36983