New BidentateTrans-Chelating N-Heterocyclic Carbene Ligands for Palladium
Blakemore, James D.; Chalkley, Matthew J.; Farnaby, Joy H.; Guard, Louise M.; Hazari, Nilay; Incarvito, Christopher D.; Luzik, Eddie D.; Suh, Hee Won; Organometallics 30 (2011) 1818–; doi:10.1021/om100890q

data_4063727
_publ_section_title
;
 New BidentateTrans-Chelating N-Heterocyclic Carbene Ligands for Palladium
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1818
_journal_paper_doi               10.1021/om100890q
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'Ag2 Cl4 N5 C30 H35'
_chemical_formula_sum            'C30 H35 Ag2 Cl4 N5'
_chemical_formula_weight         823.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.205(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.622(5)
_cell_length_b                   17.014(6)
_cell_length_c                   14.211(5)
_cell_measurement_reflns_used    12188
_cell_measurement_temperature    223
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      3.04
_cell_volume                     3128.7(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25136
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.920
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8688
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0323P)^2^+3.6093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                5959
_reflns_number_total             8945
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100890q_si_002.cif
_cod_data_source_block           '_Compound1d'
_cod_original_cell_volume        3128.7(18)
_cod_original_formula_sum        'Ag2 Cl4 N5 C30 H35'
_cod_database_code               4063727