Ru-Complexes of an anionic germabenzenyl ligand.
Fujimori, Shiori; Mizuhata, Yoshiyuki; Tokitoh, Norihiro; Chemical communications (Cambridge, England) 54 (2018) 8044–8047; doi:10.1039/c8cc02845a

data_7121711
_publ_section_title
;
 Ru-Complexes of an anionic germabenzenyl ligand.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8044
_journal_page_last               8047
_journal_paper_doi               10.1039/c8cc02845a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C38 H56 Ge2 Ru2'
_chemical_formula_sum            'C38 H56 Ge2 Ru2'
_chemical_formula_weight         860.14
_chemical_melting_point          472
_chemical_name_common            GeRu_dimer
_chemical_name_systematic        GeRu_dimer
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                87.8950(10)
_cell_angle_beta                 84.2490(10)
_cell_angle_gamma                88.7100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4301(2)
_cell_length_b                   11.9637(2)
_cell_length_c                   13.1386(2)
_cell_measurement_reflns_used    74278
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.750
_cell_measurement_theta_min      1.755
_cell_volume                     1786.09(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
Yadokari-XG (Wakita, 2001; Kabuto et al., 2009)
Mercury (Macrae et al., 2008)
Crystal Maker (Palmer, 2007)
;
_computing_publication_material
;
Yadokari-XG (Wakita, 2001; Kabuto et al., 2009)
;
_computing_structure_refinement  'SHELXL2016 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rayonix MX225HE'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            60400
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.750
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  0.95334
_exptl_absorpt_correction_T_min  0.87639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+1.9329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5773
_reflns_number_total             6488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02845a2.cif
_cod_data_source_block           GeRu_dimer
_cod_depositor_comments
'Adding full bibliography for 7121711--7121712.cif.'
_cod_database_code               7121711
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              3866
_shelx_hkl_checksum              73918