Charge transfer complexes of metal-free phthalocyanine radical anions with decamethylmetallocenium cations: (Cp*2Co(+))(H2Pc˙(-))·solvent and (Cp*2Cr(+))(H2Pc˙(-))·4C6H4Cl2.
Konarev, Dmitri V.; Khasanov, Salavat S.; Ishikawa, Manabu; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3492–3499; doi:10.1039/c7dt00336f

data_7042068
_publ_section_title
;
 Charge transfer complexes of metal-free phthalocyanine radical anions
 with decamethylmetallocenium cations:
 (Cp*2Co(+))(H2Pc&#x02D9;(-))&#x00B7;solvent and
 (Cp*2Cr(+))(H2Pc&#x02D9;(-))&#x00B7;4C6H4Cl2.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3492
_journal_page_last               3499
_journal_paper_doi               10.1039/c7dt00336f
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        no
_chemical_formula_moiety
'C32 H18 N8, C20 H30 Co, 0.5(C6 H4 Cl2), 0.7(C7 H5 N), 0.3(C6 H14)'
_chemical_formula_sum            'C61.7 H57.65 Cl Co N8.7'
_chemical_formula_weight         1015.51
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'complex of decamethylcobaltocene with metal-free phthaloyanine, dichlorobenzene, benzonitrile, n-hexane solvate '
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Nov 16 17:45:40 2012'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-01-26 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.130(13)
_cell_angle_beta                 101.362(14)
_cell_angle_gamma                103.949(13)
_cell_formula_units_Z            4
_cell_length_a                   14.339(2)
_cell_length_b                   18.376(3)
_cell_length_c                   20.764(3)
_cell_measurement_reflns_used    3081
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      29.8937
_cell_measurement_theta_min      1.4863
_cell_volume                     5198.7(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1879
_diffrn_reflns_av_unetI/netI     0.4788
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46575
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.769
_diffrn_reflns_theta_min         1.480
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             2134
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1555
_refine_ls_number_reflns         23594
_refine_ls_number_restraints     1173
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.4336
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.2503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5358
_reflns_number_total             23594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00336f2.cif
_cod_data_source_block           PMCp2CoH2Pc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042067--7042068.cif.
;
_cod_original_cell_volume        5198.5(15)
_cod_original_formula_sum        'C61.70 H57.65 Cl Co N8.70'
_cod_database_code               7042068
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2013-4
_shelx_res_checksum              47068