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_7121712
_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         'C57 H84 Ge3 Ru3, 0.5(C6 H6)'
_chemical_formula_sum            'C60 H87 Ge3 Ru3'
_chemical_formula_weight         1329.27
_chemical_melting_point          420
_chemical_name_common            GeRu_trimer
_chemical_name_systematic        GeRu_trimer
_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                74.599(2)
_cell_angle_beta                 89.9930(10)
_cell_angle_gamma                71.829(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3082(2)
_cell_length_b                   13.0253(2)
_cell_length_c                   19.5207(3)
_cell_measurement_reflns_used    28419
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.7470
_cell_measurement_theta_min      2.0770
_cell_volume                     2854.97(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
Yadokari-XG (Wakita, 2001; Kabuto et al., 2009)
Mercury (Macrae et al., 2008)
Crystal Maker (Palmer, 2007)
;
_computing_structure_refinement  'SHELXL2016 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30484
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.271
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1350
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+7.8791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9402
_reflns_number_total             10073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02845a2.cif
_cod_data_source_block           GeRu_trimer
_cod_depositor_comments
'Adding full bibliography for 7121711--7121712.cif.'
_cod_database_code               7121712
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              87537
_shelx_hkl_checksum              59554