Diruthenium Complexes of Axial Ferrocenyl−Polyynyl Ligands: The Cases of C6Fc and C8Fc
Xi, Bin; Xu, Guo-Lin; Fanwick, Phillip E.; Ren, Tong; Organometallics 28 (2009) 2338–; doi:10.1021/om801227q

data_4069064
_publ_section_title
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 Diruthenium Complexes of Axial Ferrocenyl&#x2212;Polyynyl Ligands: The
 Cases of C6Fc and C8Fc
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2338
_journal_paper_doi               10.1021/om801227q
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C72 H62 Fe2 N8 Ru2,0.79(C6 H4 Cl2)'
_chemical_formula_sum            'C38.37 H32.58 Cl0.79 Fe N4 Ru'
_chemical_formula_weight         734.66
_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                70.969(9)
_cell_angle_beta                 80.291(5)
_cell_angle_gamma                78.288(3)
_cell_formula_units_Z            4
_cell_length_a                   11.0311(7)
_cell_length_b                   18.9355(16)
_cell_length_c                   21.081(2)
_cell_measurement_reflns_used    30456
_cell_measurement_temperature    150
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     4051.0(6)
_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
_diffrn_measured_fraction_theta_full 0.9841
_diffrn_measured_fraction_theta_max 0.9682
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.190
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30456
_diffrn_reflns_theta_full        22.2
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.7954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.73
_refine_ls_d_res_high            1.04
_refine_ls_extinction_coef       0.20E-02
_refine_ls_extinction_method     'SHELXL97 (Sheldrick 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         7511
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.152
_refine_ls_R_factor_gt           0.089
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.211
_refine_ls_wR_factor_ref         0.236
_reflns_number_gt                3878
_reflns_number_total             7511
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om801227q_si_002.cif
_cod_data_source_block           XB05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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_cell_volume        4051.1(6)
_cod_original_formula_sum        'C38.37 H32.58 Cl0.79 Fe1 N4 Ru1'
_cod_database_code               4069064