#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/03/2300384.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_2300384
loop_
_publ_author_name
'Reilly, Anthony M.'
'Wann, Derek A.'
'Gutmann, Matthias J.'
'Jura, Marek'
'Morrison, Carole A.'
'Rankin, David W. H.'
_publ_section_title
;
 Predicting anisotropic displacement parameters using molecular dynamics:
 density functional theory plus dispersion modelling of thermal motion in
 benzophenone
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              656
_journal_page_last               662
_journal_paper_doi               10.1107/S0021889813006225
_journal_volume                  46
_journal_year                    2013
_chemical_formula_moiety         'C13 H10 O'
_chemical_formula_sum            'C13 H10 O'
_chemical_formula_weight         182.22
_chemical_name_common            Benzophenone
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.979(3)
_cell_length_b                   10.274(3)
_cell_length_c                   12.103(4)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    300(2)
_cell_volume                     992.2(6)
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_collection       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.076
_diffrn_measured_fraction_theta_max 0.077
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.4-8.8
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            5557
_diffrn_reflns_theta_full        85.17
_diffrn_reflns_theta_max         85.17
_diffrn_reflns_theta_min         8.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '3.7769 + 0.0079 * lambda'
_exptl_absorpt_correction_T_max  4.8914
_exptl_absorpt_correction_T_min  3.3643
_exptl_absorpt_correction_type   'Gauss integration'
_exptl_absorpt_process_details   'Gauss integration with 32 grid points'
_exptl_crystal_colour            'White transparent'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             219
_exptl_crystal_size_max          7
_exptl_crystal_size_mid          6
_exptl_crystal_size_min          2
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.204(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1923P)²+1.9468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                5557
_reflns_number_total             5557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kk5130.cif
_cod_data_source_block           Ph2CO2_300K_neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        992.2(5)
_cod_database_code               2300384
_cod_database_fobs_code          2300384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
C1 C 0.1935(4) 0.4980(3) 0.8995(2) 0.0549(7) Uani 1 1 d
H1 H 0.1206(11) 0.5524(6) 0.9602(6) 0.083(2) Uani 1 1 d
C2 C 0.2196(5) 0.3660(3) 0.9145(3) 0.0687(9) Uani 1 1 d
H2 H 0.1676(15) 0.3178(7) 0.9856(7) 0.107(3) Uani 1 1 d
C3 C 0.3097(5) 0.2958(3) 0.8386(3) 0.0756(10) Uani 1 1 d
H3 H 0.3322(15) 0.1927(7) 0.8506(10) 0.121(4) Uani 1 1 d
C4 C 0.3748(5) 0.3576(4) 0.7456(3) 0.0764(10) Uani 1 1 d
H4 H 0.4452(14) 0.3029(10) 0.6854(8) 0.118(3) Uani 1 1 d
C5 C 0.3470(5) 0.4904(3) 0.7288(2) 0.0641(8) Uani 1 1 d
H5 H 0.3919(13) 0.5385(9) 0.6554(7) 0.102(3) Uani 1 1 d
C6 C 0.2562(4) 0.5611(3) 0.80707(19) 0.0516(7) Uani 1 1 d
C7 C 0.2205(4) 0.6997(3) 0.7817(2) 0.0563(7) Uani 1 1 d
C8 C 0.1980(4) 0.7961(2) 0.8721(2) 0.0492(6) Uani 1 1 d
C9 C 0.0984(4) 0.9063(3) 0.8506(3) 0.0614(8) Uani 1 1 d
H6 H 0.0357(13) 0.9126(8) 0.7719(7) 0.095(2) Uani 1 1 d
C10 C 0.0802(5) 1.0018(3) 0.9299(3) 0.0704(9) Uani 1 1 d
H7 H 0.0023(14) 1.0848(8) 0.9128(9) 0.114(3) Uani 1 1 d
C11 C 0.1639(5) 0.9915(3) 1.0293(3) 0.0719(10) Uani 1 1 d
H8 H 0.1517(15) 1.0664(8) 1.0894(8) 0.113(3) Uani 1 1 d
C12 C 0.2639(5) 0.8832(3) 1.0513(3) 0.0638(9) Uani 1 1 d
H9 H 0.3286(13) 0.8759(8) 1.1296(7) 0.102(3) Uani 1 1 d
C13 C 0.2803(4) 0.7857(3) 0.9732(2) 0.0551(7) Uani 1 1 d
H10 H 0.3566(10) 0.7014(7) 0.9909(6) 0.082(2) Uani 1 1 d
O1 O 0.2110(8) 0.7343(4) 0.6856(3) 0.0875(14) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.066(2) 0.0501(12) 0.0490(15) -0.0007(11) 0.0064(13) -0.0009(15)
H1 0.106(6) 0.072(3) 0.072(4) -0.002(3) 0.034(4) 0.009(4)
C2 0.088(3) 0.0574(14) 0.0610(17) 0.0001(13) 0.0003(18) 0.0002(16)
H2 0.166(10) 0.069(4) 0.086(5) 0.015(4) 0.034(5) -0.011(5)
C3 0.087(3) 0.0573(16) 0.082(2) -0.0120(16) -0.005(2) 0.0130(18)
H3 0.165(10) 0.060(4) 0.139(8) -0.009(5) -0.003(7) 0.025(5)
C4 0.072(2) 0.0759(18) 0.081(2) -0.028(2) 0.0045(19) 0.0060(17)
H4 0.116(7) 0.117(6) 0.119(7) -0.042(6) 0.041(6) 0.015(6)
C5 0.067(2) 0.0761(17) 0.0498(16) -0.0105(15) 0.0119(14) -0.0060(16)
H5 0.120(7) 0.121(6) 0.064(4) -0.004(4) 0.031(4) -0.011(5)
C6 0.0591(17) 0.0546(14) 0.0411(11) -0.0067(10) 0.0009(11) -0.0057(13)
C7 0.072(2) 0.0559(13) 0.0410(12) 0.0035(10) 0.0009(12) -0.0028(14)
C8 0.0517(17) 0.0510(11) 0.0450(12) 0.0019(11) -0.0041(10) -0.0015(11)
C9 0.0611(19) 0.0565(15) 0.066(2) 0.0144(14) -0.0032(15) 0.0017(13)
H6 0.105(6) 0.092(5) 0.090(5) 0.018(4) -0.024(4) 0.011(5)
C10 0.072(2) 0.0543(15) 0.085(2) 0.0026(17) 0.0057(18) 0.0075(16)
H7 0.126(9) 0.070(4) 0.148(8) 0.010(5) 0.004(6) 0.027(5)
C11 0.080(3) 0.0538(15) 0.082(2) -0.0139(16) 0.0217(18) -0.0067(15)
H8 0.159(9) 0.082(4) 0.100(5) -0.040(4) 0.012(5) 0.014(5)
C12 0.071(2) 0.0618(15) 0.0583(17) -0.0118(13) 0.0002(15) -0.0040(15)
H9 0.132(8) 0.106(5) 0.069(4) -0.026(4) -0.031(4) -0.005(5)
C13 0.0582(19) 0.0589(14) 0.0483(14) -0.0054(11) -0.0088(12) 0.0031(14)
H10 0.100(6) 0.071(3) 0.075(4) -0.004(3) -0.031(4) 0.026(4)
O1 0.141(4) 0.077(2) 0.0440(19) 0.0072(16) -0.004(2) -0.003(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 120.6(3)
C3 C2 C1 120.5(3)
C2 C3 C4 119.8(3)
C3 C4 C5 120.3(3)
C6 C5 C4 119.4(3)
C1 C6 C5 119.4(3)
C1 C6 C7 123.1(3)
C5 C6 C7 117.3(3)
O1 C7 C6 119.3(3)
O1 C7 C8 120.0(3)
C6 C7 C8 120.6(2)
C13 C8 C9 119.3(3)
C13 C8 C7 122.6(2)
C9 C8 C7 117.9(3)
C10 C9 C8 120.2(3)
C11 C10 C9 120.0(3)
C10 C11 C12 120.3(3)
C13 C12 C11 120.1(3)
C12 C13 C8 120.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.384(4)
C1 C6 1.386(4)
C2 C3 1.372(5)
C3 C4 1.393(6)
C4 C5 1.397(5)
C5 C6 1.396(4)
C6 C7 1.484(4)
C7 O1 1.219(4)
C7 C8 1.487(4)
C8 C13 1.393(4)
C8 C9 1.408(4)
C9 C10 1.381(5)
C10 C11 1.380(6)
C11 C12 1.395(5)
C12 C13 1.383(4)
