Ge-Cu-Complexes Ph(pyO)Ge(μ<sup>2</sup>-pyO)<sub>2</sub>CuCl and PhGe(μ<sup>2</sup>-pyO)<sub>4</sub>CuCl-Representatives of Cu(I)→Ge(IV) and Cu(II)→Ge(IV) Dative Bond Systems.
Wagler, Jörg; Gericke, Robert; Molecules (Basel, Switzerland) 28 (2023) 5442–; doi:10.3390/molecules28145442

data_1569646
_publ_section_title
;
 Ge-Cu-Complexes Ph(pyO)Ge(&#x3bc;<sup>2</sup>-pyO)<sub>2</sub>CuCl and
 PhGe(&#x3bc;<sup>2</sup>-pyO)<sub>4</sub>CuCl-Representatives of
 Cu(I)&#x2192;Ge(IV) and Cu(II)&#x2192;Ge(IV) Dative Bond Systems.
;
_journal_issue                   14
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              5442
_journal_paper_doi               10.3390/molecules28145442
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C26 H21 Cl Cu Ge N4 O4'
_chemical_formula_sum            'C26 H21 Cl Cu Ge N4 O4'
_chemical_formula_weight         625.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ShelXT
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7300(2)
_cell_length_b                   18.2546(4)
_cell_length_c                   17.1794(3)
_cell_measurement_reflns_used    55713
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      1.29
_cell_volume                     4932.98(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.080
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.8800
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0328P)^2^+8.2940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4900
_reflns_number_total             5957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            compound3Ge.cif
_cod_data_source_block           compound3Ge
_cod_database_code               1569646
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              43335
_shelx_hkl_checksum              89055