Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone
Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.; Journal of Applied Crystallography 46 (2013) 656–662; doi:10.1107/S0021889813006225

data_2300385
_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
_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                   7.7145(15)
_cell_length_b                   10.2301(15)
_cell_length_c                   12.0269(18)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    70(2)
_cell_volume                     949.2(3)
_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      70(2)
_diffrn_measured_fraction_theta_full 0.222
_diffrn_measured_fraction_theta_max 0.222
_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    0.1399
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13372
_diffrn_reflns_theta_full        83.95
_diffrn_reflns_theta_max         83.95
_diffrn_reflns_theta_min         8.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '3.7769 + 0.0079 * lambda'
_exptl_absorpt_correction_T_max  4.9027
_exptl_absorpt_correction_T_min  3.3595
_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    1.275
_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         2.673
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.352
_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       0.0508(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         13372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0914
_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/[\s^2^(Fo^2^)+(0.1421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                13371
_reflns_number_total             13372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kk5130.cif
_cod_data_source_block           Ph2CO2_70K_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 
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_cod_database_code               2300385
_cod_database_fobs_code          2300385