Can a single C‒H⋯F‒C hydrogen bond make a difference? Assessing the H⋯F bond strength from 2-D ^1^H-^19^F CP/MAS NMR
Althoff, Gerhard; Ruiz, José; Rodríguez, Venancio; López, Gregorio; Pérez, José; Janiak, Christoph; CrystEngComm 8 (2006) 662–665; doi:10.1039/b610718b

data_7203598
_publ_section_title
;
 Can a single C--H&#x22EF;F--C hydrogen bond make a difference? Assessing the 
 H&#x22EF;F bond strength from 2-D ^1^H-^19^F CP/MAS NMR
;
_journal_coden_ASTM              CRECF4
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              662
_journal_page_last               665
_journal_paper_doi               10.1039/b610718b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         '[Pd(\h^5^-C5H5)(C6F5){P(C6H5)3}]'
_chemical_formula_sum            'C29 H20 F5 P Pd'
_chemical_formula_weight         600.82
_chemical_name_systematic
;
\h^5^-cyclopentadienyl(pentafluorophenyl)(triphenylphosphane)palladium(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            16
_cell_length_a                   15.1813(6)
_cell_length_b                   17.6908(7)
_cell_length_c                   35.4575(14)
_cell_measurement_temperature    100(2)
_cell_volume                     9522.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Smart CCD diffractometer'
_diffrn_measurement_method       '\w 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            106575
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.8401
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'red to redish-pink'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+33.9191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                10513
_reflns_number_total             11357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610718b.txt
_cod_data_source_block           vrr731s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' 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 

 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-17
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7203598