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_4503931
_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                 98.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3166(11)
_cell_length_b                   17.769(3)
_cell_length_c                   7.4574(12)
_cell_measurement_temperature    90(2)
_cell_volume                     959.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6981
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.9080
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0433P)^2^+0.2846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                1616
_reflns_number_total             1753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060489tsi20060725_070918.cif
_cod_data_source_block           rgb90k_m
_cod_original_cell_volume        959.3(3)
_cod_database_code               4503931