A singly bonded amido-distannyne: H2 activation and isocyanide coordination
Terrance J. Hadlington; Cameron Jones; Chem.Commun. 50 (2014) 2321–; doi:10.1039/c3cc49651a

data_7112019
_publ_section_title
;
 A singly bonded amido-distannyne: H2 activation and isocyanide
 coordination
;
_journal_name_full               Chem.Commun.
_journal_page_first              2321
_journal_paper_doi               10.1039/c3cc49651a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C116 H164 N4 Si2 Sn2'
_chemical_formula_weight         1908.07
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.274(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5664(8)
_cell_length_b                   13.8316(5)
_cell_length_c                   21.8305(12)
_cell_measurement_temperature    123(2)
_cell_volume                     5302.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex X8'
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72060
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav, Blessing 1995'
_exptl_crystal_colour            'orange green'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         12152
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0750P)^2^+9.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                8304
_reflns_number_total             12152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49651a.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7112019