NHC-coordinated silagermenylidene functionalized in allylic position and its behaviour as a ligand.
Jana, Anukul; Majumdar, Moumita; Huch, Volker; Zimmer, Michael; Scheschkewitz, David; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5175–5181; doi:10.1039/c4dt00094c

data_7029291
_publ_section_title
;
 NHC-coordinated silagermenylidene functionalized in allylic position and
 its behaviour as a ligand.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5175
_journal_page_last               5181
_journal_paper_doi               10.1039/c4dt00094c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C60 H89 Cl Fe Ge N2 O4 Si2, 0.25 C5 H12'
_chemical_formula_sum            'C61.25 H92 Cl Fe Ge N2 O4 Si2'
_chemical_formula_weight         1140.44
_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                89.1430(10)
_cell_angle_beta                 88.102(2)
_cell_angle_gamma                76.122(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2910(4)
_cell_length_b                   19.9842(5)
_cell_length_c                   24.8636(7)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.24
_cell_volume                     6407.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105034
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BrukerAXS 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2434
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.142
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         28114
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.439
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          1.098
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                19520
_reflns_number_total             28114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00094c.txt
_cod_data_source_block           sh3359
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029291