<i>trans</i>-2-Fluorocyclohexyl <i>p</i>-Toluenesulfonate and <i>trans</i>-2-Fluorocycloheptyl <i>p</i>-Toluenesulfonate
Yakoubi, A.; Kallel, A.; Bizid, A.; Baklouti, A.; Acta Crystallographica Section C 51 (1995) 2705–2707; doi:10.1107/S0108270195008080

data_2004194
_publ_section_title
;
 <i>trans</i>-2-Fluorocyclohexyl <i>p</i>-Toluenesulfonate and
 <i>trans</i>-2-Fluorocycloheptyl <i>p</i>-Toluenesulfonate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2705
_journal_page_last               2707
_journal_paper_doi               10.1107/S0108270195008080
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H19 F O3 S'
_chemical_formula_weight         286.37
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.022(1)
_cell_length_b                   7.319(1)
_cell_length_c                   32.279(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      4.4
_cell_volume                     1422.7(4)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1982)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  ORTEPII
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3472
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       trapezoidal
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.6
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     194
_refine_ls_number_reflns         819
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.69/[\s^2^(F)+0.00052F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          819
_reflns_number_total             1197
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1200.cif
_cod_data_source_block           II
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and H
  atoms.

  Andrius Merkys
  2013-10-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1.69/[\s^2^(F)+0.00052F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.69/[\s^2^(F)+0.00052F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1422.7(7)
_cod_database_code               2004194