Synthesis of a Stannole Dianion Complex Bearing a μ-η1;η1-Coordination Mode: Different Electronic State of Stannole Dianion Ligands Depending on Their Hapticity
Kuwabara, Takuya; Saito, Masaichi; Organometallics 34 (2015) 4202–; doi:10.1021/acs.organomet.5b00614

data_4087819
_publ_section_title
;
 Synthesis of a Stannole Dianion Complex Bearing a \m-\h1;\h1-Coordination
 Mode: Different Electronic State of Stannole Dianion Ligands Depending on
 Their Hapticity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4202
_journal_paper_doi               10.1021/acs.organomet.5b00614
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C62 H76 Cl2 Hf2 Si2 Sn'
_chemical_formula_weight         1424.00
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 122.6980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3585(19)
_cell_length_b                   12.4833(8)
_cell_length_c                   19.3717(13)
_cell_measurement_reflns_used    8739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.47
_cell_volume                     5771.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20176
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                5929
_reflns_number_total             6627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00614_si_002.cif
_cod_data_source_block           mmkw1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4087819