Addition of Ammonia, Water, and Dihydrogen Across a Single Pd-Pd Bond
Claudia M. Fafard; Debashis Adhikari; Bruce M. Foxman; Daniel J. Mindiola; Oleg V. Ozerov; Journal of the American Chemical Society 129 (2007) 10318–10319; doi:10.1021/ja0731571

data_4109823
_publ_section_title
;
 Addition of Ammonia, Water, and Dihydrogen Across a Single Pd-Pd Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10318
_journal_page_last               10319
_journal_paper_doi               10.1021/ja0731571
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C52 H80 N2 P4 Pd2'
_chemical_formula_sum            'C52 H80 N2 P4 Pd2'
_chemical_formula_weight         1069.92
_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
_audit_creation_date             06-10-19
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                83.795(2)
_cell_angle_beta                 86.868(2)
_cell_angle_gamma                85.173(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2634(5)
_cell_length_b                   13.2400(6)
_cell_length_c                   16.9092(8)
_cell_measurement_reflns_used    5531
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2495.3(2)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'KappaCCD ApexII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27999
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         30.225
_diffrn_reflns_theta_min         1.552
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9786
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         14469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000885
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1181
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1181
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10371
_reflns_number_total             14484
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3817(3)
_oxford_structure_analysis_title 'OZ082 in P-1'
_cod_data_source_file            ja0731571si20070504_115055.cif
_cod_data_source_block           Compound2Me
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4109823