Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes
Miecznikowski, John R.; Gründemann, Stephan; Albrecht, Martin; Mégret, Claire; Clot, Eric; Faller, Jack W.; Eisenstein, Odile; Crabtree, Robert H.; Dalton Transactions  (2003) 831–; doi:10.1039/b210784h

data_7012405
_publ_section_title
;
 Outer sphere anion participation can modify the mechanism for
 conformer interconversion in Pd pincer complexes
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              831
_journal_paper_doi               10.1039/b210784h
_journal_year                    2003
_chemical_formula_moiety         'C20 H22 N6 Pd, 2(B F4)'
_chemical_formula_sum            'C20 H22 B2 F8 N6 Pd'
_chemical_formula_weight         626.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2002-08-05
_audit_creation_method           'by teXsan for Windows v1.06'
_audit_update_record
;
?
;
_cell_angle_alpha                77.790(3)
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_cell_angle_gamma                85.324(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8872(5)
_cell_length_b                   9.9387(5)
_cell_length_c                   12.7418(6)
_cell_measurement_reflns_used    15853
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1218.21(11)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
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_computing_structure_solution
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SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       'Nonius Kappa CCD'
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_diffrn_orient_matrix_UB_11      0.00000
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_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04690
_diffrn_reflns_av_sigmaI/netI    0.112
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15462
_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.870
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_constraints    0
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_refine_ls_number_reflns         3701
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.0000
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_ref         0.049
_reflns_number_gt                3701
_reflns_number_total             5578
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b210784h.txt
_cod_data_source_block           '_2126[(CNC-Me)Pdpy](BF4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1218.21(10)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C20 H22 B2 F8 N6 Pd '
_cod_database_code               7012405