#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002019.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_2002019
loop_
_publ_author_name
'Rieker, T. P.'
'Haltiwanger, C.'
'Eidman, K.'
'Walba, D. W.'
'Clark, N. A.'
'Larson, A. C.'
_publ_section_title
;
 Structure of 2-phenylacetophenone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              406
_journal_page_last               408
_journal_paper_doi               10.1107/S0108270192009442
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H12 O'
_chemical_formula_weight         196.25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.028(4)
_cell_length_b                   5.456(3)
_cell_length_c                   24.035(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      13.68
_cell_measurement_theta_min      10.14
_cell_volume                     1052.8(9)
_diffrn_measurement_device       'Nicolet P3f'
_diffrn_measurement_method       '\w '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3501
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       8.6E-5_(mm)
_refine_ls_extinction_method     'Type II (Zachariasen, 1967; Larson, 1967)'
_refine_ls_goodness_of_fit_obs   2.79
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         945
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [2F~o~/(\sF~o~^2^)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          945
_reflns_number_total             957
_reflns_observed_criterion       I>=\s(I)
_cod_data_source_file            br1010.cif
_cod_data_source_block           br1010_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[2F~o~/(\sF~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 =
[2F~o~/(\sF~o~^2^)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C14 H12 O1'
_cod_database_code               2002019
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .3073(3) .9691(5) .4999(4) 10.70
C1 .3817(3) .9455(4) .6132(4) 5.31
C2 .4166(3) .9204(4) .6689(4) 5.58
C3 .5086(3) .7236(4) .6878(4) 5.78
C4 .5674(3) .5518(4) .6501(4) 5.89
C5 .5335(3) .5756(4) .5944(4) 5.16
C6 .4398(3) .7725(4) .5749(4) 4.74
C7 .4028(3) .8081(5) .5148(4) 5.62
C8 .4859(3) .6440(4) .4730(4) 5.16
C9 .4454(3) .6933(4) .4134(4) 4.67
C10 .5069(3) .8997(4) .3862(4) 5.25
C11 .4720(3) .9402(4) .3309(4) 5.67
C12 .3730(3) .7784(5) .3015(4) 5.88
C13 .3098(3) .5739(4) .3281(4) 5.78
C14 .3464(3) .5317(4) .3833(4) 5.22
H1A* .3182 1.0829 .6000 5.48
H2A* .3752 1.0391 .6950 5.48
H3A* .5326 .7053 .7267 5.48
H4A* .6313 .4151 .6632 5.48
H5A* .5759 .4567 .5686 5.48
H8A* .6042 .6600 .4778 5.48
H8B* .4572 .4772 .4815 5.48
H10A* .5750 1.0147 .4061 5.48
H11A* .5151 1.0829 .3126 5.48
H12A* .3484 .8085 .2630 5.48
H13A* .2416 .4608 .3077 5.48
H14A* .3021 .3885 .4012 5.48
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
C2 C1 C6 120.4(2) yes
Cl C2 C3 120.5(2) yes
C2 C3 C4 119.5(3) yes
C3 C4 C5 120.5(2) yes
C4 C5 C6 120.6(2) yes
C1 C6 C5 118.6(2) yes
C5 C6 C7 122.4(2) yes
C1 C6 C7 119.0(2) yes
C6 C7 C8 118.9(2) yes
O1 C7 C6 120.3(2) yes
O1 C7 C8 120.8(2) yes
C7 C8 C9 115.97(18) yes
C8 C9 C10 121.3(2) yes
C8 C9 C14 120.7(2) yes
C10 C9 C14 118.0(2) yes
C9 C10 C11 120.8(2) yes
C10 C11 C12 120.6(2) yes
C11 C12 C13 119.3(3) yes
C12 C13 C14 120.2(2) yes
C9 C14 C13 121.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 1.220(3) yes
C1 C2 1.374(4) yes
C1 C6 1.398(3) yes
C3 C2 1.381(4) yes
C3 C4 1.386(4) yes
C5 C4 1.371(4) yes
C5 C6 1.393(3) yes
C6 C7 1.486(4) yes
C8 C7 1.502(3) yes
C8 C9 1.493(4) yes
C9 C10 1.393(3) yes
C9 C14 1.391(3) yes
C11 C10 1.376(4) yes
C11 C12 1.382(4) yes
C13 C12 1.384(4) yes
C13 C14 1.377(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 9948
