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_4311767
_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[C24H20P]+,[C48H52Fe2N16Ru]4-,8MeOH,3H2O
_chemical_formula_sum            'C152 H170 Fe2 N16 O11 P4 Ru'
_chemical_formula_weight         2733.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.24(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.631(1)
_cell_length_b                   14.562(1)
_cell_length_c                   32.643(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7428.4(10)
_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       '379 images at 1 deg. in \w and 150 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating Mo-anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            33378
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9355
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       'transparent platelet'
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         9440
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_obs          0.0732
_refine_ls_shift/esd_max         0.032
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+24.4719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2021
_refine_ls_wR_factor_obs         0.1789
_reflns_number_observed          7060
_reflns_number_total             9494
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0493649si20040516_025652_2.cif
_cod_data_source_block           2
_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^)+(0.0856P)^2^+24.4719P] 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^)+(0.0856P)^2^+24.4719P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4311767