Reactivity Studies of (Phenylethynyl)germylene LGeC≡CPh (L = HC[C(Me)N-2,6-iPr2C6H3]2) toward Pentafluorophenylcopper(I), -silver(I), and -gold(I) Complexes
Zhao, Na; Zhang, Jinyuan; Yang, Ying; Chen, Guifang; Zhu, Hongping; Roesky, Herbert W.; Organometallics 32 (2013) 762–; doi:10.1021/om300724t

data_4079795
_publ_section_title
;
 Reactivity Studies of (Phenylethynyl)germylene LGeC\\tb CPh (L =
 HC[C(Me)N-2,6-iPr2C6H3]2) toward Pentafluorophenylcopper(I), -silver(I),
 and -gold(I) Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              762
_journal_paper_doi               10.1021/om300724t
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C105 H100 Ag2 Cu2 F20 Ge2 N4'
_chemical_formula_weight         2285.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.045(4)
_cell_angle_beta                 69.256(5)
_cell_angle_gamma                70.946(4)
_cell_formula_units_Z            1
_cell_length_a                   12.1485(6)
_cell_length_b                   14.5308(5)
_cell_length_c                   15.7442(8)
_cell_measurement_reflns_used    7687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9844
_cell_measurement_theta_min      2.6566
_cell_volume                     2386.9(2)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22376
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.7467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.068
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    'refined in a geometric riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+13.7335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                7566
_reflns_number_total             9335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300724t_si_002.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2386.92(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079795