Stille Coupling of an Aziridinyl Stannatrane
Naresh Theddu; Edwin Vedejs; Journal of Organic Chemistry 78 (2013) 5061–5066; doi:10.1021/jo4005052

data_4028235
_publ_section_title
;
 Stille Coupling of an Aziridinyl Stannatrane
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5061
_journal_page_last               5066
_journal_paper_doi               10.1021/jo4005052
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C28 H37 N O2 P2 Pd I, (C H2 Cl2)1.5'
_chemical_formula_sum            'C29.5 H40 Cl I N O2 P2 Pd'
_chemical_formula_weight         984.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.029(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.537(2)
_cell_length_b                   11.4184(19)
_cell_length_c                   30.962(5)
_cell_measurement_reflns_used    2022
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.22
_cell_volume                     4429.5(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Platform-APEX'
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            110165
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area
  detector absorption and other corrections, University of 
  Gottingen, Germany 2008.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0387P)^2^+6.6360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                8541
_reflns_number_total             10161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4005052_si_001.cif
_cod_data_source_block           tn324
_cod_original_cell_volume        4429.4(13)
_cod_original_formula_sum        'C29.50 H40 Cl I N O2 P2 Pd'
_cod_database_code               4028235