Dimer of Diruthenium Compound Bridged by 1,1′-Diethynylferrocene: Ferrocene as a Weak Mediator for Electronic Coupling
Fan, Yang; Liu, Isiah Po-Chun; Fanwick, Phillip E.; Ren, Tong; Organometallics 28 (2009) 3959–; doi:10.1021/om900257y

data_4069541
_publ_section_title
;
 Dimer of Diruthenium Compound Bridged by 1,1&#x2032;-Diethynylferrocene:
 Ferrocene as a Weak Mediator for Electronic Coupling
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3959
_journal_paper_doi               10.1021/om900257y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C102 H80 Fe1 N16 Ru4,2(C4 H8 O1)'
_chemical_formula_sum            'C110 H96 Fe N16 O2 Ru4'
_chemical_formula_weight         2134.22
_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                80.5460(9)
_cell_angle_beta                 80.8887(9)
_cell_angle_gamma                77.4834(8)
_cell_formula_units_Z            1
_cell_length_a                   10.0503(2)
_cell_length_b                   13.2396(2)
_cell_length_c                   20.3788(4)
_cell_measurement_reflns_used    20180
_cell_measurement_temperature    150
_cell_measurement_theta_max      66
_cell_measurement_theta_min      6
_cell_volume                     2589.94(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_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
_diffrn_measured_fraction_theta_full 0.9838
_diffrn_measured_fraction_theta_max 0.9265
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20258
_diffrn_reflns_theta_full        49.1
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         6.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.262
_exptl_absorpt_correction_T_max  0.6868
_exptl_absorpt_correction_T_min  0.1999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         2.58
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1069P)^2^+0.6012P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.174
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                6786
_reflns_number_total             8428
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om900257y_si_002.cif
_cod_data_source_block           RUFC
_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_formula_sum        'C110 H96 Fe1 N16 O2 Ru4'
_cod_database_code               4069541