Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
Hoser, Anna A.; Madsen, Anders Ø.; Acta Crystallographica Section A 73 (2017) 102–114; doi:10.1107/S2053273316018994

data_2311090
_publ_section_title
;
 Dynamic quantum crystallography: lattice-dynamical models refined against
 diffraction data. II. Applications to <small>L</small>-alanine,
 naphthalene and xylitol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              102
_journal_page_last               114
_journal_paper_doi               10.1107/S2053273316018994
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C10 H8'
_chemical_formula_weight         128.00
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 114.40(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.808(6)
_cell_length_b                   5.943(2)
_cell_length_c                   8.097(5)
_cell_measurement_temperature    80(2)
_cell_volume                     342.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.575
_diffrn_measured_fraction_theta_max 0.575
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.83970
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            634
_diffrn_reflns_theta_full        35.30
_diffrn_reflns_theta_max         35.30
_diffrn_reflns_theta_min         5.43
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             73
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.000(6)
_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   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                482
_reflns_number_total             539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            naph_neut_15_631g.cif
_cod_data_source_block           naph_neut_15_631G
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2311087--2311090.cif.
;
_cod_database_code               2311090