Mapping Palladium Reduction by Carbon Monoxide in a Catalytically Relevant System. A Novel Palladium(I) Dimer
Ragaini, Fabio; Larici, Heros; Rimoldi, Martino; Caselli, Alessandro; Ferretti, Francesco; Macchi, Piero; Casati, Nicola; Organometallics 30 (2011) 2385–; doi:10.1021/om200118v

data_4064449
_publ_section_title
;
 Mapping Palladium Reduction by Carbon Monoxide in a Catalytically
 Relevant System. A Novel Palladium(I) Dimer
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2385
_journal_paper_doi               10.1021/om200118v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C15 H13 Br3 N2 O Pd'
_chemical_formula_weight         583.4
_chemical_name_systematic
;
 ?
;
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_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_date             2011-01-25T16:51:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.7462(6)
_cell_angle_beta                 76.14360(6)
_cell_angle_gamma                71.5485(6)
_cell_formula_units_Z            2
_cell_length_a                   7.42710(9)
_cell_length_b                   9.22165(11)
_cell_length_c                   13.51842(15)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.6
_cell_measurement_theta_min      4.5
_cell_volume                     852.170(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49480
_diffrn_reflns_theta_full        48.58
_diffrn_reflns_theta_max         48.58
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    8.123
_exptl_absorpt_correction_T_max  0.47700
_exptl_absorpt_correction_T_min  0.24621
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.965
_refine_diff_density_min         -3.158
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         15557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0575
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+1.2156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200118v_si_002.cif
_cod_data_source_block           compound4c
_cod_original_cell_volume        852.170(17)
_cod_database_code               4064449