Understanding Pd-Pd Bond Length Variation in (PNP)Pd-Pd(PNP) Dimers
Justin R. Walensky; Claudia M. Fafard; Chengyun Guo; Christina M. Brammell; Bruce M. Foxman; Michael B. Hall; Oleg V. Ozerov; Inorganic Chemistry 52 (2013) 2317–2322; doi:10.1021/ic301629m

data_4333965
_publ_section_title
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 Understanding Pd-Pd Bond Length Variation in (PNP)Pd-Pd(PNP) Dimers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2317
_journal_page_last               2322
_journal_paper_doi               10.1021/ic301629m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C48 H68 F4 N2 P4 Pd2'
_chemical_formula_sum            'C48 H68 F4 N2 P4 Pd2'
_chemical_formula_weight         1085.76
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-01-08
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6501(4)
_cell_length_b                   17.6501(4)
_cell_length_c                   15.1012(7)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     4704.4(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_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  0.037
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53092
_diffrn_reflns_theta_full        30.046
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_min         1.775
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.302
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9899
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.0109905
_refine_ls_shift/su_mean         0.0001406
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 5.17P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0390
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0390
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3223
_reflns_number_total             3456
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.96
_oxford_diffrn_Wilson_scale      40.98
_oxford_refine_ls_r_factor_ref   0.0161
_oxford_refine_ls_scale          0.16315(4)
_oxford_reflns_number_all        3456
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic301629m_si_002.cif
_cod_data_source_block           OZ041_PURE2
_cod_depositor_comments
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2021-04-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_sg_symbol_H-M      'I 41/a '
_cod_original_formula_moiety     'C24 H34 F2 N1 P2 Pd1'
_cod_original_formula_sum        'C24 H34 F2 N1 P2 Pd1'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     542.88
_cod_database_code               4333965
_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S, U'S 
END                                                                             
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_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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