Reactivity of the Dimer [{RuCl(μ-Cl)(η3:η3-C10H16)}2] (C10H16= 2,7-Dimethylocta-2,6-diene-1,8-diyl) toward Guanidines: Access to Ruthenium(IV) and Ruthenium(II) Guanidinate Complexes
Menéndez-Rodríguez, Lucía; Tomás-Mendivil, Eder; Francos, Javier; Crochet, Pascale; Cadierno, Victorio; Antiñolo, Antonio; Fernández-Galán, Rafael; Carrillo-Hermosilla, Fernando; Organometallics 34 (2015) 2796–; doi:10.1021/acs.organomet.5b00070

data_4085888
_publ_section_title
;
 Reactivity of the Dimer [{RuCl(\m-Cl)(\h3:\h3-C10H16)}2] (C10H16=
 2,7-Dimethylocta-2,6-diene-1,8-diyl) toward Guanidines: Access to
 Ruthenium(IV) and Ruthenium(II) Guanidinate Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2796
_journal_paper_doi               10.1021/acs.organomet.5b00070
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C44 H55 Cl N6 Ru, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H62 Cl N6 Ru'
_chemical_formula_weight         847.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
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;
_cell_angle_alpha                90
_cell_angle_beta                 105.209(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.2601(14)
_cell_length_b                   8.9068(2)
_cell_length_c                   26.5375(6)
_cell_measurement_reflns_used    21250
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      29.5302
_cell_measurement_theta_min      2.9051
_cell_volume                     9182.7(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
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;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
'Ortep-3 for Windows (Farrugia, 1997),PLATON (Spek, 2007)'
;
_computing_publication_material
;
'WinGX publication routines (Farrugia, 1999)'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004(Burla, 2005)'
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        27.040
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         2.911
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       prism
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.118
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         11980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+62.1645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9372
_reflns_number_total             11980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00070_si_002.cif
_cod_data_source_block           9f
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_structure_solution' tag replaced with
'_computing_structure_solution' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

 Adding full bibliography for 4085883--4085888.cif.

2021-10-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H124 Cl2 N12 Ru2'
_cod_original_formula_weight         1695.08
_cod_original_formula_moiety         '2(C44 H55 Cl N6 Ru), C6 H14'
_cod_original_formula_units_Z            4
_cod_database_code               4085888
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85763
_shelx_hkl_checksum              14661