Synthesis, Structure, and Magnetic Properties of New Ru26+ Compounds
F. A. Cotton; A. Yokochi; Inorganic Chemistry 36 (1997) 567–570; doi:10.1021/ic960637c

data_4323307
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of New Ru26+ Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              567
_journal_page_last               570
_journal_paper_doi               10.1021/ic960637c
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C46.5 H41 Cl10 Fe N8 Ru2'
_chemical_formula_weight         1324.37
_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
_cell_angle_alpha                86.34(3)
_cell_angle_beta                 77.19(3)
_cell_angle_gamma                78.34(3)
_cell_formula_units_Z            2
_cell_length_a                   9.660(2)
_cell_length_b                   16.237(3)
_cell_length_c                   17.724(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2654.3(10)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        ABSURD
_computing_molecular_graphics    'SHELXTL V5'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf Nonius FAST'
_diffrn_measurement_method       'Integration of 0.2\0 oscillation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12449
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_interval_count None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.92(2)
_exptl_absorpt_correction_T_min  0.79(1)
_exptl_absorpt_correction_type   'empirical \DF~obs~, SORTAV (Blessing, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Very thin needle'
_exptl_crystal_F_000             1315
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .02
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_obs          0.0734
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+29.3013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1789
_refine_ls_wR_factor_obs         0.1606
_reflns_number_observed          4789
_reflns_number_total             6274
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960637c.cif
_cod_data_source_block           '[Ru2(ap)4Cl][FeCl4].2.5CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Noref' changed to 'noref'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+29.3013P] 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^)+(0.0551P)^2^+29.3013P] 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        2654.4(9)
_cod_original_formula_sum        'C46.50 H41 Cl10 Fe N8 Ru2'
_cod_database_code               4323307