Oxy-Cope rearrangements of fluorinated divinylcyclohexanols: a modular method for the construction of selectively fluorinated cyclic ketones
Dimartino, Gianluca; Percy, Jonathan M.; Spencer, Neil S.; Gelbrich, Thomas; Hursthouse, Michael B.; Light, Mark E.; Chemical Communications  (1999) 2535–; doi:10.1039/a908450i

data_7110745
_publ_section_title
;
 Oxy-Cope rearrangements of fluorinated divinylcyclohexanols: a modular
 method for the construction of selectively fluorinated cyclic ketones
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2535
_journal_paper_doi               10.1039/a908450i
_journal_year                    1999
_chemical_formula_sum            'C13 H17 Cl F2 O2'
_chemical_formula_weight         278.72
_space_group_IT_number           2
_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
_cell_angle_alpha                109.6820(16)
_cell_angle_beta                 95.4661(17)
_cell_angle_gamma                104.7127(17)
_cell_formula_units_Z            2
_cell_length_a                   8.0670(2)
_cell_length_b                   8.3194(3)
_cell_length_c                   10.5779(3)
_cell_measurement_temperature    696(2)
_cell_volume                     633.65(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      696(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10852
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.8835
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.2616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                2330
_reflns_number_total             2555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            908450isup1.cif
_cod_data_source_block           s92
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.2616P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.2616P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7110745