Interaction of Germanium Analogue of Organic Isonitrile with Cu(I) imide in Side-on Mode
Roesky, Herbert W.; Huo, Shuai-Cong; Li, Yao; Ji, Peng-Fei; Zhang, De-Xiang; Yang, Ying; Dalton Transactions  (2023) –; doi:10.1039/D3DT02094K

data_7713543
_publ_section_title
;
 Interaction of Germanium Analogue of Organic Isonitrile with Cu(I) imide
 in Side-on Mode
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02094K
_journal_year                    2023
_chemical_formula_sum            'C46 H74 Li2 N6'
_chemical_formula_weight         724.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
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_cell_angle_gamma                99.932(2)
_cell_formula_units_Z            1
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_cell_length_b                   10.8626(4)
_cell_length_c                   11.2179(5)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.51
_cell_volume                     1169.48(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.545
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1203P)^2^+0.1787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.000
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_reflns_number_total             5248
_reflns_threshold_expression     'I > 2\s(I)'
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