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_7043065
_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         'C58 H72 Cl4 Cr N4 O4 Si2, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H57 Cl6 Cr0.75 N3 O3 Si1.5'
_chemical_formula_weight         981.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.434(2)
_cell_length_b                   48.155(4)
_cell_length_c                   16.728(2)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.8235
_cell_measurement_theta_min      2.2225
_cell_volume                     9645(3)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            142790
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.062
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         1.333
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.4286
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         16579
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0339P)^2^+13.6765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12672
_reflns_number_total             16579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01199g2.cif
_cod_data_source_block           Compound_4Cr
_cod_original_cell_volume        9645(2)
_cod_original_formula_sum        'C45 H57 Cl6 Cr0.75 N3 O3 Si1.50'
_cod_database_code               7043065
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85653