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_4317318
_publ_section_title
;
 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         'C50 H30 Cl13 Fe1 N6 O2 Ru2,2(C1 H2 Cl2)'
_chemical_formula_sum            'C52 H34 Cl17 Fe N6 O2 Ru2'
_chemical_formula_weight         1635.58
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                92.435(7)
_cell_angle_beta                 101.542(5)
_cell_angle_gamma                114.358(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0193(7)
_cell_length_b                   13.2813(12)
_cell_length_c                   23.3502(14)
_cell_measurement_reflns_used    20150
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      63
_cell_measurement_theta_min      4
_cell_volume                     3020.1(4)
_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
;
 Direct methods (SIR2004, Burla et al., 2005)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9292
_diffrn_measured_fraction_theta_max 0.9292
_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  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20150
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         63.44
_diffrn_reflns_theta_min         4.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.523
_exptl_absorpt_correction_T_max  0.3881
_exptl_absorpt_correction_T_min  0.3045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0940P)^2^+20.7152P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.167
_refine_ls_wR_factor_ref         0.176
_reflns_number_gt                7533
_reflns_number_total             8689
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic101628z_si_001_1.cif
_cod_data_source_block           compd03
_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 

The following automatic conversions were performed:

data name '_exptl_absorpt__process_details' was replaced with
'_exptl_absorpt_process_details' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C52 H34 Cl17 Fe1 N6 O2 Ru2'
_cod_database_code               4317318