[Ge5Ni2(CO)3]2-：The first functionalized cluster of closo-[Ge5]2−
Sun, Zhong-Ming; Liu, Chao; Li, Leijiao; Pan, Qing-Jiang; Chem. Commun.  (2017) –; doi:10.1039/C7CC02917A

data_7120166
_publ_section_title
;
 [Ge5Ni2(CO)3]2-&#xFF1A;The first functionalized cluster of
 closo-[Ge5]2&#x2212;
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02917A
_journal_year                    2017
_chemical_formula_sum            'C41 H80 Ge5 K2 N6 Ni2 O15'
_chemical_formula_weight         1455.68
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.330(3)
_cell_angle_beta                 96.484(3)
_cell_angle_gamma                110.884(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8950(17)
_cell_length_b                   13.520(2)
_cell_length_c                   21.603(3)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.82
_cell_volume                     2923.5(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18278
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.117
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    3.370
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11478
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7043
_reflns_number_total             11478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02917a2.cif
_cod_data_source_block           1
_cod_database_code               7120166
_shelxl_version_number           2014-3
_shelx_res_checksum              27110