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_4079792
_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            'C50 H54 Cu F5 Ge N2'
_chemical_formula_weight         914.08
_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                87.500(2)
_cell_angle_beta                 63.353(3)
_cell_angle_gamma                89.057(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7800(5)
_cell_length_b                   14.2055(4)
_cell_length_c                   14.6125(4)
_cell_measurement_reflns_used    11554
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.8033
_cell_measurement_theta_min      2.7965
_cell_volume                     2554.16(15)
_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 16.1093
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20408
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                7388
_reflns_number_total             9988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300724t_si_002.cif
_cod_data_source_block           compound_1
_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        2554.16(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079792