Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography.
Hayashi, Mibuki; Nishioka, Takashi; Kasai, Hidetaka; Nishibori, Eiji; IUCrJ 12 (2025) –; doi:10.1107/S2052252525002647

data_1574532
_publ_section_title
;
 Accurate temperature dependence of structure factors of L-alanine and
 taurine for quantum crystallography.
;
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252525002647
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C2 H7 N O3 S'
_chemical_formula_sum            'C2 H7 N O3 S'
_chemical_formula_weight         125.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.112(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2794(3)
_cell_length_b                   11.6513(7)
_cell_length_c                   7.9226(5)
_cell_measurement_reflns_used    3593
_cell_measurement_temperature    200
_cell_measurement_theta_max      16.0070
_cell_measurement_theta_min      1.2100
_cell_volume                     486.08(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2484
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5326
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        8.571
_diffrn_reflns_theta_max         15.985
_diffrn_reflns_theta_min         1.088
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.053
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4487
_reflns_number_total             5326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            woz5001.cif
_cod_data_source_block           taurine51_200k
_cod_database_code               1574532
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C006(H00D,H00E), C007(H00F,H00G)
2.b Idealised Me refined as rotating group:
 N005(H00A,H00B,H00C)
;
_shelx_res_checksum              21391
_shelx_hkl_checksum              20458
_olex2_submission_special_instructions 'No special instructions were received'