Diruthenium Compounds Bearing Equatorial Fc-containing Ligands: Synthesis and Electronic Structure
Darryl A. Boyd; Zhi Cao; You Song; Tian-Wei Wang; Phillip E. Fanwick; Robert J. Crutchley; Tong Ren; Inorganic Chemistry 49 (2010) 11525–11531; doi:10.1021/ic101628z

data_4317319
_publ_section_title
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 Diruthenium Compounds Bearing Equatorial Fc-containing Ligands: Synthesis
 and Electronic Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11525
_journal_page_last               11531
_journal_paper_doi               10.1021/ic101628z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C49 H36 Cl9 Fe2 N4 O5 Ru2,C1 H4 O1'
_chemical_formula_sum            'C50 H40 Cl9 Fe2 N4 O6 Ru2'
_chemical_formula_weight         1425.81
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8533(4)
_cell_length_b                   20.6367(6)
_cell_length_c                   21.9307(5)
_cell_measurement_reflns_used    21435
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      2
_cell_volume                     5364.5(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF99, Beurskins, 1999)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.7938
_diffrn_measured_fraction_theta_max 0.7938
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21435
_diffrn_reflns_theta_full        70.2
_diffrn_reflns_theta_max         70.18
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.547
_exptl_absorpt_correction_T_max  0.1311
_exptl_absorpt_correction_T_min  0.1117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0962P)^2^+16.2298P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                7601
_reflns_number_total             8220
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic101628z_si_001_2.cif
_cod_data_source_block           compd04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317319