3,3,4,4,5,5-Hexafluoro-1,2-bis(5-hydroxymethyl-2-methyl-3-thienyl)cyclopent-1-ene
Pu, Shou-Zhi; Zhang, Fu-Shi; Wang, Ru-Ji; Liang, Qiang; Acta Crystallographica Section C 60 (2004) o305–o307; doi:10.1107/S0108270104005815

data_2013973
_publ_section_title
3,3,4,4,5,5-Hexafluoro-1,2-bis(5-hydroxymethyl-2-methyl-3-thienyl)cyclopent-1-ene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o305
_journal_page_last               o307
_journal_paper_doi               10.1107/S0108270104005815
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H14 F6 O2 S2'
_chemical_formula_moiety         'C17 H14 F6 O2 S2'
_chemical_formula_sum            'C17 H14 F6 O2 S2'
_chemical_formula_weight         428.40
_chemical_melting_point          125
_chemical_name_systematic
;3,3,4,4,5,5-Hexafluoro-1,2-bis(5-hydroxymethyl-2-methyl-3-thienyl)cyclopent-1-
ene
;
_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                 98.728(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5688(10)
_cell_length_b                   7.5506(6)
_cell_length_c                   18.0929(14)
_cell_measurement_reflns_used    6248
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.2
_cell_volume                     1832.2(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '15\mm x 15\mm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14143
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        <5
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0633
_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^)+(0.001P)^2^+2.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                4075
_reflns_number_total             5308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1446.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013973
_cod_database_fobs_code          2013973