Three 1,4-<i>trans</i>-Substituted Cyclohexanes
Swenson, D. C.; Davis, C. R.; Burton, D. J.; Acta Crystallographica Section C 52 (1996) 2844–2847; doi:10.1107/S0108270196008104

data_2005568
_publ_section_title
;
 Three 1,4-<i>trans</i>-Substituted Cyclohexanes
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2844
_journal_page_last               2847
_journal_paper_doi               10.1107/S0108270196008104
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H14 F6'
_chemical_formula_weight         248.21
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 98.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.807(3)
_cell_length_b                   11.447(3)
_cell_length_c                   10.644(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     1061.2(6)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_ambient_temperature      291
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5474
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0.28
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   'empirical, \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.03
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1070
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w= [\s~F^2^~ + (0.02F)^2^ + 0.1]^-1^ (Killian & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1070
_reflns_number_total             2323
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            bk1152.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w= [\s~F^2^~ + (0.02F)^2^ +
0.1]^-1^ (Killian & Lawrence, 1969)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w= [\s~F^2^~ + (0.02F)^2^ + 0.1]^-1^ (Killian & Lawrence,
1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1061.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005568