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_7713542
_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            'C70 H108 Cu4 Ge2 N8'
_chemical_formula_weight         1460.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4421(2)
_cell_length_b                   19.1200(3)
_cell_length_c                   14.3811(3)
_cell_measurement_reflns_used    4885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      2.17
_cell_volume                     3619.83(11)
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.3984
_exptl_absorpt_correction_T_min  0.3453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.71
_exptl_crystal_size_min          0.59
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4335
_reflns_number_total             8306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02094k2.cif
_cod_data_source_block           ArNNHCGeCu
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713542
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              29396