Normal-to-Abnormal Rearrangement of an N-Heterocyclic Carbene with a Silylene Transition Metal Complex
Ghadwal, Rajendra S.; Rottschaefer, Dennis; Andrada, Diego Marcelo; Frenking, G.; Schürmann, Christian J.; Stammler, Georg; Dalton Trans.  (2017) –; doi:10.1039/C7DT01199G

data_7043066
_publ_section_title
;
 Normal-to-Abnormal Rearrangement of an N-Heterocyclic Carbene with a
 Silylene Transition Metal Complex
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01199G
_journal_year                    2017
_chemical_formula_moiety         '2(C32 H36 N2 O5 W), 0.5(C14 H16), 2(C7 H8)'
_chemical_formula_sum            'C42.5 H48 N2 O5 W'
_chemical_formula_weight         850.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.95(2)
_cell_angle_beta                 105.03(2)
_cell_angle_gamma                110.55(2)
_cell_formula_units_Z            2
_cell_length_a                   12.193(2)
_cell_length_b                   13.362(2)
_cell_length_c                   14.396(3)
_cell_measurement_reflns_used    9497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.216
_cell_measurement_theta_min      2.492
_cell_volume                     1939.8(9)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.443
_diffrn_reflns_theta_min         1.602
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    3.023
_exptl_absorpt_correction_T_max  0.9092
_exptl_absorpt_correction_T_min  0.7995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.332
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         13473
_refine_ls_number_restraints     636
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0266P)^2^+0.8367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12566
_reflns_number_total             13473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01199g2.cif
_cod_data_source_block           Compound_6W
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1939.8(7)
_cod_original_formula_sum        'C42.50 H48 N2 O5 W'
_cod_database_code               7043066
_shelxl_version_number           2013-4
_shelx_res_checksum              22445