Amidinatogermylene Complexes of Copper, Silver, and Gold
Álvarez-Rodríguez, Lucía; Cabeza, Javier A.; García-Álvarez, Pablo; Polo, Diego; Organometallics 34 (2015) 5479–; doi:10.1021/acs.organomet.5b00828

data_4088057
_publ_section_title
;
 Amidinatogermylene Complexes of Copper, Silver, and Gold
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5479
_journal_paper_doi               10.1021/acs.organomet.5b00828
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C19 H32 Cl Cu Ge N2, C1.50 D1.50'
_chemical_formula_sum            'C20.5 H32 Cl Cu D1.5 Ge N2'
_chemical_formula_weight         481.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7351(2)
_cell_length_b                   15.7351(2)
_cell_length_c                   19.1300(4)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    150(2)
_cell_volume                     4736.46(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6813
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         69.433
_diffrn_reflns_theta_min         4.623
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.5780
_exptl_crystal_size_mid          0.0892
_exptl_crystal_size_min          0.0789
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 1217 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0424P)^2^+1.5774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.656
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                3351
_reflns_number_total             3559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00828_si_002.cif
_cod_data_source_block           xn01_104_lu246
_cod_original_cell_volume        4736.46(16)
_cod_original_formula_sum        'C20.50 H32 Cl Cu D1.50 Ge N2'
_cod_database_code               4088057
_shelxl_version_number           2014-3
_shelx_res_checksum              7958
_shelx_hkl_checksum              90101