Packing conflicts in the <i>Z</i>' = 5 structure of CF~3~(CF~2~)~3~(CH~2~)~10~COOH
Lehmler, Hans-Joachim; Parkin, Sean; Brock, Carolyn Pratt; Acta Crystallographica Section B 60 (2004) 325–332; doi:10.1107/S0108768104005609

data_2102538
_publ_section_title
;
 Packing conflicts in the <i>Z</i>' = 5 structure of
 CF~3~(CF~2~)~3~(CH~2~)~10~COOH
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              325
_journal_page_last               332
_journal_paper_doi               10.1107/S0108768104005609
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C15 H21 F9 O2'
_chemical_formula_sum            'C15 H21 F9 O2'
_chemical_formula_weight         404.32
_chemical_melting_point          322.0(10)
_chemical_name_systematic
;
1-(perfluorobutyl)undecanoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and C. P. Brock'
_cell_angle_alpha                78.01(2)
_cell_angle_beta                 89.72(2)
_cell_angle_gamma                81.16(2)
_cell_formula_units_Z            10
_cell_length_a                   11.253(2)
_cell_length_b                   13.750(2)
_cell_length_c                   29.289(6)
_cell_measurement_reflns_used    15988
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     4378.6(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
XP in Siemens SHELXTL (Sheldrick, 1994);  Mercury (Bruno et al.,
2002)
;
_computing_publication_material
;
SHELX97-2 (Sheldrick, 1997) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '1.0\% \w scans at fixed \c = 55\%'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin flakes'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         15437
_refine_ls_number_restraints     1355
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                8076
_reflns_number_total             15437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de5003.cif
_cod_data_source_block           global
_cod_original_cell_volume        4378.7(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102538