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_7042067
_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         'C20 H30 Cr, C32 H18 N8, 4(C6 H4 Cl2)'
_chemical_formula_sum            'C76 H64 Cl8 Cr N8'
_chemical_formula_weight         1424.95
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'complex of decamethylchromocene with metal-free phthalocyanine, dichlorobenzene solvate'
_chemical_properties_physical    ', Air-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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                68.377(4)
_cell_angle_beta                 70.048(5)
_cell_angle_gamma                71.112(5)
_cell_formula_units_Z            1
_cell_length_a                   10.7851(6)
_cell_length_b                   12.5254(6)
_cell_length_c                   15.0629(7)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.36
_cell_volume                     1731.85(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Apex II SMART CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21878
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         1.979
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             736
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         8445
_refine_ls_number_restraints     1393
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0947P)^2^+1.0686P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6022
_reflns_number_total             8445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00336f2.cif
_cod_data_source_block           PMCp2CrH2Pc
_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_database_code               7042067
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2013-2
_shelx_res_checksum              851