#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009451.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_2009451
loop_
_publ_author_name
'Maginn, S.J.'
'Davey, R.J.'
_publ_section_title
;
 4,4'-Difluorobenzophenone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              254
_journal_page_last               255
_journal_paper_doi               10.1107/S0108270193007437
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H8 F2 O'
_chemical_formula_weight         218.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 79.868(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   23.184(7)
_cell_length_b                   6.170(10)
_cell_length_c                   7.409(9)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295
_cell_measurement_theta_max      33
_cell_measurement_theta_min      7
_cell_volume                     1043(2)
_diffrn_measurement_device       'Stoe Stadi-2'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            957
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        '>2% of I'
_diffrn_standards_interval_count 25
_diffrn_standards_number         '1 per layer of k'
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.13
_refine_ls_goodness_of_fit_obs   0.74
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     94
_refine_ls_number_reflns         557
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0465
_reflns_number_observed          557
_reflns_number_total             772
_reflns_observed_criterion       |F|>4\s(|F|)
_cod_data_source_file            ha1056.cif
_cod_data_source_block           ha1056_structure_1_of_1
_cod_original_cell_volume        1043.3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13 H8 F2 O1'
_cod_database_code               2009451
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .05674(11) .1495(5) .2361(3) .053(2)
C(2) .06132(13) .3522(6) .3090(4) .060(2)
C(3) .11540(14) .4519(6) .3057(4) .070(2)
C(4) .16412(13) .3382(7) .2237(4) .077(2)
C(5) .16191(13) .1389(7) .1492(5) .074(2)
C(6) .10800(13) .0428(6) .1560(4) .062(2)
C(7) .00000 .0309(7) .2500 .055(2)
F(1) .21733(8) .4348(4) .2177(3) .118(3)
O(1) .00000 -.1663(6) .2500 .088(3)
H(2) .0282(11) .432(5) .360(4) .063(8)
H(3) .1196(12) .605(5) .354(4) .075(9)
H(5) .1948(13) .062(6) .090(4) .089(11)
H(6) .1054(10) -.092(5) .110(3) .044(8)
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) C(1) C(2) 123.2(3) yes
C(7) C(1) C(6) 118.2(3) yes
C(2) C(1) C(6) 118.5(3) yes
C(1) C(2) C(3) 121.8(3) yes
C(2) C(3) C(4) 116.7(3) yes
F(1) C(4) C(3) 117.3(4) yes
F(1) C(4) C(5) 118.9(3) yes
C(3) C(4) C(5) 123.8(3) yes
C(4) C(5) C(6) 118.4(3) yes
C(5) C(6) C(1) 120.8(3) yes
C(1) C(7) O(1) 119.3(2) yes
C(1) C(7) C(1') 121.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.374(4) yes
C(2) C(3) 1.393(4) yes
C(3) C(4) 1.377(5) yes
C(4) C(5) 1.353(5) yes
C(5) C(6) 1.376(4) yes
C(1) C(6) 1.396(4) yes
C(1) C(7) 1.493(3) yes
C(7) O(1) 1.217(5) yes
C(4) F(1) 1.364(3) yes
C(2) H(2) 0.94(3) no
C(3) H(3) 1.02(3) no
C(5) H(5) 0.94(3) no
C(6) H(6) 0.91(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 9582
