The Stannylene {2,6-(Me2NCH2)2C6H3}SnCl as a Ligand in Transition Metal Complexes of Palladium, Ruthenium, and Rhodium
Martincová, Jana; Dostálová, Romana; Dostál, Libor; R°užička, Aleš; Jambor, Roman; Organometallics 28 (2009) 4823–; doi:10.1021/om900393k

data_4069734
_publ_section_title
;
 The Stannylene {2,6-(Me2NCH2)2C6H3}SnCl as a Ligand in Transition Metal
 Complexes of Palladium, Ruthenium, and Rhodium
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4823
_journal_paper_doi               10.1021/om900393k
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C15 H24 Cl2 N2 Pd Sn'
_chemical_formula_sum            'C15 H24 Cl2 N2 Pd Sn'
_chemical_formula_weight         528.43
_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                106.906(6)
_cell_angle_beta                 102.251(4)
_cell_angle_gamma                94.851(6)
_cell_formula_units_Z            4
_cell_length_a                   8.8802(4)
_cell_length_b                   12.8108(9)
_cell_length_c                   17.8831(12)
_cell_measurement_reflns_used    31792
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1878.8(2)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31696
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.475
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8514
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+3.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                7024
_reflns_number_total             8514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900393k_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
 Removing the '_#' data item since it was intended to be a comment and not
 a proper data item.

 Antanas Vaitkus,
 2017-03-07

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H48 Cl4 N4 Pd2 Sn2'
_cod_original_formula_weight         1056.86
_cod_original_formula_moiety         'C30 H48 Cl4 N4 Pd2 Sn2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1878.7(2)
_cod_database_code               4069734