Reactivity Studies on a Binuclear Ruthenium(0) Complex Equipped with a Bridging κ(2)N,Ge-Amidinatogermylene Ligand.
Cabeza, Javier A.; Fernández-Colinas, José M; García-Álvarez, Pablo; Pérez-Carreño, Enrique; Polo, Diego; Inorganic chemistry 54 (2015) 4850–4861; doi:10.1021/acs.inorgchem.5b00412

data_4342905
_publ_section_title
;
 Reactivity Studies on a Binuclear Ruthenium(0) Complex Equipped with a
 Bridging \k(2)N,Ge-Amidinatogermylene Ligand.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4850
_journal_page_last               4861
_journal_paper_doi               10.1021/acs.inorgchem.5b00412
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '2(C49 H59 Ge N3 O5 P2 Ru2 Si2), C7 H8'
_chemical_formula_sum            'C105 H126 Ge2 N6 O10 P4 Ru4 Si4'
_chemical_formula_weight         2417.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.77230(10)
_cell_length_b                   14.20720(10)
_cell_length_c                   19.53690(10)
_cell_measurement_reflns_used    13939
_cell_measurement_temperature    123(2)
_cell_volume                     5460.45(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'MERCUY CSD 3.1 (Build RC5)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25451
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    6.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.0772
_exptl_crystal_size_mid          0.0606
_exptl_crystal_size_min          0.0338
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.3709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                8539
_reflns_number_total             10216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00412_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342904--4342908.cif.
;
_cod_original_cell_volume        5460.45(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4342905