Hydrogen bonding and cooperativity effects on the assembly of alkyl- and perfluoroalkyl-sulfonyl naphthols: F···F non-bonded interactions†
Kowalik, Janusz; VanDerveer, Donald; Clower, Caroline; Tolbert, Laren M.; Chemical Communications  (1999) 2007–; doi:10.1039/a905940g

data_7110665
_publ_section_title
;
 Hydrogen bonding and cooperativity effects on the assembly of alkyl- and
 perfluoroalkyl-sulfonyl naphthols: F&#x00B7;&#x00B7;&#x00B7;F non-bonded
 interactions&#x2020;
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2007
_journal_paper_doi               10.1039/a905940g
_journal_year                    1999
_chemical_formula_sum            'C16 H7 F13 O3 S'
_chemical_formula_weight         526.28
_chemical_name_systematic
; 
6-perfluorohexylsulfonyl-2napthol   
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.1870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.2913(10)
_cell_length_b                   9.9469(2)
_cell_length_c                   11.4174(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3732.32(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.62
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, ActaCryst. (1995) A51 33-38.'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+11.6145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2844
_reflns_number_gt                3497
_reflns_number_total             6536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905940gsup1.cif
_cod_data_source_block           6FHSN2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110665