Weak Csp3−H···F−C Interaction Overshadows the Strong C⋮C−H···OC Hydrogen Bond: Structure of Pentafluorophenyl Prop-2-ynyl Carbonate
Choudhury, Angshuman R.; Bhat, Ramakrishna G.; Guru Row, Tayur N.; Chandrasekaran, Srinivasan; Crystal Growth & Design 7 (2007) 844–; doi:10.1021/cg060489t

data_4503930
_publ_section_title
;
 Weak Csp3&#x2212;H&#x00B7;&#x00B7;&#x00B7;F&#x2212;C Interaction
 Overshadows the Strong C&#x22EE;C&#x2212;H&#x00B7;&#x00B7;&#x00B7;OC
 Hydrogen Bond:&#x00A0; Structure of Pentafluorophenyl Prop-2-ynyl
 Carbonate
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              844
_journal_paper_doi               10.1021/cg060489t
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C10 H3 F5 O3'
_chemical_formula_weight         266.12
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.103(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.485(5)
_cell_length_b                   17.964(11)
_cell_length_c                   7.624(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1017.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6357
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.9464
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                1191
_reflns_number_total             2030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060489tsi20060725_070902.cif
_cod_data_source_block           rgb1_m
_cod_original_cell_volume        1017.2(10)
_cod_database_code               4503930