Modeling of the nuclear parameters for H atoms in X-ray charge-density studies
Madsen, Anders Østergaard; Sørensen, Henning Osholm; Flensburg, Claus; Stewart, Robert F.; Larsen, Sine; Acta Crystallographica Section A Foundations of Crystallography 60 (2004) 550–561; doi:10.1107/S0108767304018306

data_2019352
_publ_section_title
;
 Modeling of the nuclear parameters for H atoms in X-ray charge-density
 studies
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section A Foundations of Crystallography'
_journal_page_first              550
_journal_page_last               561
_journal_paper_doi               10.1107/S0108767304018306
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C5 H12 O5'
_chemical_formula_sum            'C5 H12 O5'
_chemical_formula_weight         152.15
_chemical_melting_point          366
_chemical_name_common            xylitol
_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   'from neutron diffraction study'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           'shelxl, encifer and hand editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.264(4)
_cell_length_b                   8.901(2)
_cell_length_c                   8.9223(14)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.4(5)
_cell_volume                     656.3(4)
_computing_cell_refinement       'Enraf-Nonius Express'
_computing_data_collection       'Enraf-Nonius Express'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_structure_refinement  'VALRAY (Stewart, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.4(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w 2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33102
_diffrn_reflns_theta_full        51.4
_diffrn_reflns_theta_max         51.4
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        10.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.16(6)
_refine_diff_density_min         -0.15(6)
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       393E1(12)
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_ref   0.646
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0125
_reflns_number_gt                6651
_reflns_number_total             7320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sh5011sup1.cif
_cod_data_source_block           xylitol-multipole-model
_cod_database_code               2019352