Fine Tuning of the Electronic Coupling between Metal Centers in Cyano-Bridged Mixed-Valent Trinuclear Complexes
Pablo Alborés; Leonardo D. Slep; Thomas Weyhermüller; Luis M. Baraldo; Inorganic Chemistry 43 (2004) 6762–6773; doi:10.1021/ic0493649

data_4311766
_publ_section_title
;
 Fine Tuning of the Electronic Coupling between Metal Centers in
 Cyano-Bridged Mixed-Valent Trinuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6762
_journal_page_last               6773
_journal_paper_doi               10.1021/ic0493649
_journal_volume                  43
_journal_year                    2004
_chemical_formula_structural
'4 [C24 H20 P]+, [C32 H20 Fe2 N16 Ru]4-, 16 MeOH, 2 H2O'
_chemical_formula_sum            'C144 H168 Fe2 N16 O18 P4 Ru'
_chemical_formula_weight         2747.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.275(2)
_cell_length_b                   23.162(2)
_cell_length_c                   14.6189(9)
_cell_measurement_temperature    100(2)
_cell_volume                     8010.2(13)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '382 images at 1.0 deg. in \w and 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31087
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   'Gaussian. face-indexed'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13885
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_obs          0.0833
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+15.6870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2472
_refine_ls_wR_factor_obs         0.2123
_reflns_number_observed          10555
_reflns_number_total             13974
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0493649si20040516_025652_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+15.6870P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+15.6870P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8010.2(11)
_cod_database_code               4311766