#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010450.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010450
loop_
_publ_author_name
'Garcia, J. G.'
'Enas, J. D.'
'VanBrocklin, H. F.'
'Fronczek, F. R.'
_publ_section_title
;
 5-Fluoro-1-indanone and 2,2-Dimethyl-5-fluoro-1-indanone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              301
_journal_page_last               304
_journal_paper_doi               10.1107/S0108270194005329
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H11 F1 O1'
_chemical_formula_sum            'C11 H11 F O'
_chemical_formula_weight         178.2
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.9920(10)
_cell_length_b                   6.9620(10)
_cell_length_c                   9.7880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      42
_cell_measurement_theta_min      25
_cell_volume                     953.47(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3070
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        -8.8
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       fragment
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       g=1.10(3)E-5
_refine_ls_extinction_method     '(1 + gIc)⁻¹ applied to Fc'
_refine_ls_goodness_of_fit_obs   2.152
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     102
_refine_ls_number_reflns         820
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fₒ²/[σ²(Fₒ²) + (0.02Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          820
_reflns_number_total             1062
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            cr1124.cif
_cod_data_source_block           cr1124_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        953.5(2)
_cod_original_formula_sum        'C11 H11 F1 O1'
_cod_database_code               2010450
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F .37429(7) 0.25 .62640(10)
O .75078(8) 0.25 .25690(10)
C1 .45910(10) 0.25 .5597(2)
C2 .54080(10) 0.25 .6367(2)
C3 .62700(10) 0.25 .5672(2)
C4 .62690(10) 0.25 .4258(2)
C5 .54300(10) 0.25 .3512(2)
C6 .45690(10) 0.25 .4199(2)
C7 .72680(10) 0.25 .6239(2)
C8 .79300(10) 0.25 .4989(2)
C9 .72550(10) 0.25 .37620(10)
C10 .85460(10) .4299(3) .4919(2)
H2 .5377(9) 0.25 .734(2)
H5 .5470(9) 0.25 .251(2)
H6 .3990(10) 0.25 .371(2)
H7 .7324(6) .369(2) .688(2)
H10a .8881(8) .434(3) .4020(10)
H10b .8952(8) .435(3) .575(2)
H10c .8123(6) .550(3) .5030(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F C1 C2 . 117.8(2) yes
F C1 C6 . 117.5(2) yes
C2 C1 C6 . 124.7(2) yes
C1 C2 C3 . 117.2(2) yes
C2 C3 C4 . 119.40(10) yes
C9 C8 C10 . 108.30(10) yes
C3 C4 C5 . 122.00(10) yes
C3 C4 C9 . 109.30(10) yes
C5 C4 C9 . 128.70(10) yes
C1 C6 C5 . 117.8(2) yes
C3 C7 C8 . 105.50(10) yes
C7 C8 C9 . 104.70(10) yes
C7 C8 C10 . 112.20(10) yes
C2 C3 C7 . 128.9(2) yes
C4 C3 C7 . 111.70(10) yes
C10 C8 C10 3_555 110.70(10) yes
O C9 C4 . 126.30(10) yes
O C9 C8 . 125.00(10) yes
C4 C5 C6 . 118.9(2) yes
C4 C9 C8 . 108.80(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F C1 . . 1.355(2) yes
O C9 . . 1.220(2) yes
C1 C2 . . 1.368(2) yes
C1 C6 . . 1.369(3) yes
C2 C3 . . 1.385(2) yes
C3 C4 . . 1.383(2) yes
C8 C10 . . 1.523(2) yes
C3 C7 . . 1.502(2) yes
C4 C5 . . 1.382(2) yes
C4 C9 . . 1.463(2) yes
C5 C6 . . 1.380(2) yes
C7 C8 . . 1.534(2) yes
C8 C9 . . 1.528(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C3 C7 C8 C10 117.30(10) yes
C10 C8 C9 O 60.10(10) yes
C10 C8 C9 C4 -119.90(10) yes
