Structure and magnetic properties of ionic compound (Cp*2Cr+)·(FeIPc−)·(C6H4Cl2)4 containing negatively charged iron phthalocyanine
Konarev, Dmitri V.; Zorina, Leokadia V.; Khasanov, Salavat S.; Hakimova, El'za U.; Lyubovskaya, Rimma N.; New Journal of Chemistry 36 (2012) 48–; doi:10.1039/c1nj20858f

data_7052823
_publ_section_title
;
 Structure and magnetic properties of ionic compound
 (Cp*2Cr+)&#x00B7;(FeIPc&#x2212;)&#x00B7;(C6H4Cl2)4 containing negatively
 charged iron phthalocyanine
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              48
_journal_paper_doi               10.1039/c1nj20858f
_journal_volume                  36
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H30 Cr, C32 H16 Fe N8, 4(C6 H4 Cl2)'
_chemical_formula_sum            'C76 H62 Cl8 Cr Fe N8'
_chemical_formula_weight         1478.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           'SHELXL-97 and WinGX routine-INITIALISE'
_cell_angle_alpha                98.283(7)
_cell_angle_beta                 110.587(9)
_cell_angle_gamma                106.472(9)
_cell_formula_units_Z            1
_cell_length_a                   10.5331(12)
_cell_length_b                   12.3100(11)
_cell_length_c                   14.9616(13)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      29.604
_cell_measurement_theta_min      1.7811
_cell_volume                     1676.1(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17996
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         17996
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+4.9751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                12161
_reflns_number_total             17996
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1nj20858f.txt
_cod_data_source_block           FePc_Cp*2Cr_C6H4Cl2_150K
_cod_database_code               7052823