Stannylene-Based Lewis Pairs
Freitag, Sarah; Krebs, Kilian M.; Henning, Jens; Hirdler, Janina; Schubert, Hartmut; Wesemann, Lars; Organometallics 32 (2013) 6785–; doi:10.1021/om400736e

data_4081883
_publ_section_title
;
 Stannylene-Based Lewis Pairs
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6785
_journal_paper_doi               10.1021/om400736e
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C54 H71 P Sn, C6 H6'
_chemical_formula_sum            'C60 H77 P Sn'
_chemical_formula_weight         947.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.058(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.074(2)
_cell_length_b                   14.6578(17)
_cell_length_c                   19.653(2)
_cell_measurement_reflns_used    366
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.7204
_cell_measurement_theta_min      2.5433
_cell_volume                     5055.7(10)
_computing_cell_refinement       'APEX2 v2011.8--0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78406
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.096
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         11709
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+6.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                9587
_reflns_number_total             11709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400736e_si_002.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        5055.8(10)
_cod_database_code               4081883
_computing_bruker_data_scaling   'SADABS V2008/1 (Bruker AXS)'