Pressure and temperature effects on metal-to-metal charge transfer in cyano-bridged CoIII-FeII complexes.
Macpherson, Brendan P.; Alzoubi, Basam M.; Bernhardt, Paul V.; Martínez, Manuel; Tregloan, Peter A.; van Eldik, Rudi; Dalton transactions (Cambridge, England : 2003)  (2005) 1459–1467; doi:10.1039/b418054b

data_7008156
_publ_section_title
;
 Pressure and temperature effects on metal-to-metal charge transfer in
 cyano-bridged CoIII-FeII complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1459
_journal_page_last               1467
_journal_paper_doi               10.1039/b418054b
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C17 H37 Co2 N11 O5'
_chemical_formula_structural     'C17 H37 CO2 N11 O5'
_chemical_formula_sum            'C17 H37 Co2 N11 O5'
_chemical_formula_weight         593.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2003-11-12T11:37:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.66(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9425(6)
_cell_length_b                   13.294(2)
_cell_length_c                   20.143(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.865
_cell_measurement_theta_min      11.009
_cell_measurement_wavelength     0.71073
_cell_volume                     2662.2(5)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.73293E-1
_diffrn_orient_matrix_UB_12      -0.50859E-1
_diffrn_orient_matrix_UB_13      -0.5624E-2
_diffrn_orient_matrix_UB_21      0.1365E-2
_diffrn_orient_matrix_UB_22      0.10415E-1
_diffrn_orient_matrix_UB_23      -0.49152E-1
_diffrn_orient_matrix_UB_31      0.06891
_diffrn_orient_matrix_UB_32      -0.54375E-1
_diffrn_orient_matrix_UB_33      -0.4146E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4962
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 2
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2212
_reflns_number_total             4676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418054b.txt
_cod_data_source_block           1702bm22
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7008156
_exptl_absorpt_factor_mur        0.129
_exptl_absorpt_correction_t_ave  0.8433
_diffrn_standards_decay_corr_max 1.101
_diffrn_standards_decay_corr_min 0.998