Coordination and oxidative addition of octafluoronaphthalene at a nickel centre: isolation of an intermediate in C‒F bond activation
Braun, Thomas; Cronin, Leroy; Higgitt, Catherine L.; McGrady, John E.; Perutz, Robin N.; Reinhold, Meike; New Journal of Chemistry 25 (2001) 19–; doi:10.1039/b006368l

data_7051033
_publ_section_title
;
 Coordination and oxidative addition of octafluoronaphthalene at a
 nickel centre: isolation of an intermediate in C--F bond activation
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19
_journal_paper_doi               10.1039/b006368l
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C22 H30 F8 Ni P2'
_chemical_formula_weight         567.11
_chemical_name_systematic
nickelbis(triethylphosphine)(eta2--1,2-octafluoronaphthalene)
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                112.43(10)
_cell_angle_beta                 96.62(10)
_cell_angle_gamma                98.50(9)
_cell_formula_units_Z            2
_cell_length_a                   11.344(10)
_cell_length_b                   12.614(16)
_cell_length_c                   9.846(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.01
_cell_measurement_theta_min      6.88
_cell_volume                     1265(3)
_computing_cell_refinement       teXsan
_computing_data_collection       teXsan
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_min         2.65
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_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4
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_exptl_crystal_size_min          0.2
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_refine_ls_R_factor_gt           0.0442
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_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.2373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1334
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                3061
_reflns_number_total             4457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006368l.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.2373P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.2373P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1265.0(25)
_cod_database_code               7051033