Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes
Torsten Beweries; Lee Brammer; Naseralla A. Jasim; John E. McGrady; Robin N. Perutz; Adrian C. Whitwood; Journal of the American Chemical Society 133 (2011) 14338–14348; doi:10.1021/ja203320y

data_4106746
_publ_contact_author_address
;Department of Chemistry,
University of York,
Heslington,
York, YO10 5DD
UK
;
_publ_contact_author_email       robin.perutz@york.ac.uk
_publ_contact_author_name        'Professor Robin N. Perutz'
_publ_section_title
;
 Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14338
_journal_page_last               14348
_journal_paper_doi               10.1021/ja203320y
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C41 H66 F5 N Ni P2, C7 H8'
_chemical_formula_sum            'C48 H74 F5 N Ni P2'
_chemical_formula_weight         880.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9158(12)
_cell_length_b                   16.9189(14)
_cell_length_c                   9.7820(8)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.40
_cell_volume                     2303.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25854
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                5924
_reflns_number_total             6904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203320y_si_001_3.cif
_cod_data_source_block           rnp0925a
_cod_database_code               4106746