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_7112018
_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            'C84 H78 N2 Sn2'
_chemical_formula_weight         1352.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.735(3)
_cell_angle_beta                 101.423(3)
_cell_angle_gamma                94.545(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8594(7)
_cell_length_b                   12.3800(7)
_cell_length_c                   12.8382(7)
_cell_measurement_temperature    123(2)
_cell_volume                     1628.88(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10506
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav, Blessing 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0749P)^2^+5.5822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                4187
_reflns_number_total             5282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49651a.txt
_cod_data_source_block           compound2S
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112018