#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010427.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_2010427
loop_
_publ_author_name
'Shibakami, M.'
'Sekiya, A.'
_publ_section_title
;
 Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate and Phenyl Benzoate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              326
_journal_page_last               330
_journal_paper_doi               10.1107/S0108270194003653
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H10 O2'
_chemical_formula_sum            'C13 H10 O2'
_chemical_formula_weight         198.22
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.060(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.6890(10)
_cell_length_b                   14.7340(10)
_cell_length_c                   12.3850(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      27.4
_cell_volume                     1018.9(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1774
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        -3.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.46
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   2.52
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1316
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ) = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1316
_reflns_number_total             1598
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1092.cif
_cod_data_source_block           as1092_structure_3_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~) =
4F~o~^2^/\s^2^(F~o~^2^)' 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^(F~o~) = 4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010427
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .2552(2) .07376(8) .90020(10)
O(2) -.0863(3) .14350(10) .82410(10)
C(1) -.1752(3) .00520(10) .66110(10)
C(2) -.2023(4) -.06120(10) .5816(2)
C(3) -.0189(4) -.12030(10) .5770(2)
C(4) .1934(4) -.11350(10) .6511(2)
C(5) .2228(3) -.04720(10) .73160(10)
C(6) .0371(3) .01260(10) .73670(10)
C(7) .0552(3) .08380(10) .82230(10)
C(8) .2973(3) .13690(10) .98780(10)
C(9) .1535(3) .14000(10) 1.06410(10)
C(10) .2093(4) .19980(10) 1.15150(10)
C(11) .4083(4) .25430(10) 1.16080(10)
C(12) .5528(4) .24910(10) 1.08400(10)
C(13) .4977(3) .19000(10) .99630(10)
H(1) -.3068 .0481 .6644
H(2) -.3553 -.0663 .5292
H(3) -.0389 -.1683 .5193
H(4) .3248 -.1555 .6468
H(5) .3719 -.0418 .7844
H(9) .0137 .1008 1.0567
H(10) .1065 .2051 1.2053
H(11) .4476 .2976 1.2227
H(12) .6939 .2879 1.0898
H(13) .5974 .1862 .9414
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(7) O(1) C(8) 118.10(10) yes
C(2) C(1) C(6) 120.3(2) yes
C(1) C(2) C(3) 120.1(2) yes
C(2) C(3) C(4) 120.3(2) yes
C(3) C(4) C(5) 120.2(2) yes
C(4) C(5) C(6) 119.6(2) yes
C(1) C(6) C(5) 119.6(2) yes
C(1) C(6) C(7) 118.2(2) yes
C(5) C(6) C(7) 122.2(2) yes
O(1) C(7) O(2) 123.1(2) yes
O(1) C(7) C(6) 111.50(10) yes
O(2) C(7) C(6) 125.4(2) yes
O(1) C(8) C(9) 121.2(2) yes
O(1) C(8) C(13) 116.8(2) yes
C(9) C(8) C(13) 121.9(2) yes
C(8) C(9) C(10) 119.0(2) yes
C(9) C(10) C(11) 119.9(2) yes
C(10) C(11) C(12) 120.1(2) yes
C(11) C(12) C(13) 120.3(2) yes
C(8) C(13) C(12) 118.7(2) 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
O(1) C(7) . . 1.351(2) yes
O(1) C(8) . . 1.415(2) yes
O(2) C(7) . . 1.195(2) yes
C(1) C(2) . . 1.376(3) yes
C(1) C(6) . . 1.383(2) yes
C(2) C(3) . . 1.368(3) yes
C(3) C(4) . . 1.373(3) yes
C(4) C(5) . . 1.382(3) yes
C(5) C(6) . . 1.386(2) yes
C(6) C(7) . . 1.481(2) yes
C(8) C(9) . . 1.364(3) yes
C(8) C(13) . . 1.371(3) yes
C(9) C(10) . . 1.384(3) yes
C(10) C(11) . . 1.375(3) yes
C(11) C(12) . . 1.373(3) yes
C(12) C(13) . . 1.381(3) yes
C(1) H(1) . . 0.987 no
C(2) H(2) . . 0.984 no
C(3) H(3) . . 0.997 no
C(4) H(4) . . 0.981 no
C(5) H(5) . . 0.970 no
C(9) H(9) . . 0.974 no
C(10) H(10) . . 0.970 no
C(11) H(11) . . 0.989 no
C(12) H(12) . . 0.977 no
C(13) H(13) . . 0.967 no
