Lewis Base Stabilized Group 14 Metalylenes
Singh, Amit Pratap; Samuel, Prinson P.; Mondal, Kartik Chandra; Roesky, Herbert W.; Sidhu, Navdeep S.; Dittrich, Birger; Organometallics 32 (2013) 354–; doi:10.1021/om301062d

data_4079927
_publ_section_title
;
 Lewis Base Stabilized Group 14 Metalylenes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              354
_journal_paper_doi               10.1021/om301062d
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C39 H44 Cl1.72 N2 Sn0.86,  0.14(Cl2 Sn)'
_chemical_formula_sum            'C39 H44 Cl2 N2 Sn'
_chemical_formula_weight         730.37
_chemical_name_common
'N-heterocyclic carbene coordinated with SnCl2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2009.11-0 and SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.508(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1918(18)
_cell_length_b                   17.462(3)
_cell_length_c                   16.312(3)
_cell_measurement_reflns_used    8816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.25
_cell_measurement_theta_min      3.7085
_cell_volume                     3471.5(10)
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.61A (Bruker AXS, 2008)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      5.5442937e-02
_diffrn_orient_matrix_UB_12      -7.5563672e-03
_diffrn_orient_matrix_UB_13      4.5551177e-02
_diffrn_orient_matrix_UB_21      -6.0466453e-02
_diffrn_orient_matrix_UB_22      -5.5280691e-03
_diffrn_orient_matrix_UB_23      3.9825264e-02
_diffrn_orient_matrix_UB_31      -1.4988970e-03
_diffrn_orient_matrix_UB_32      -5.6497853e-02
_diffrn_orient_matrix_UB_33      -9.9890213e-03
_diffrn_radiation_monochromator  'Incoatec mirror optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44506
_diffrn_reflns_theta_full        67.89
_diffrn_reflns_theta_max         67.89
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    7.485
_exptl_absorpt_correction_T_max  0.4660
_exptl_absorpt_correction_T_min  0.3104
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment cut from bigger crystal'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      2.240
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                4088
_reflns_number_total             5921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301062d_si_002.cif
_cod_data_source_block           s901
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4079927