The advanced treatment of hydrogen bonding in quantum crystallography
Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon; Journal of Applied Crystallography 54 (2021) –; doi:10.1107/S1600576721001126

data_2300677
_publ_section_title
;
 The advanced treatment of hydrogen bonding in quantum crystallography
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576721001126
_journal_volume                  54
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H15 N3 O4, H2 O'
_chemical_formula_sum            'C8 H17 N3 O5'
_chemical_formula_weight         235.2418
_chemical_name_common            L-Alanyl-glycyl-L-alanine
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-12T13:26:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.419(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.224(6)
_cell_length_b                   4.804(3)
_cell_length_c                   11.987(7)
_cell_measurement_temperature    92(2)
_cell_volume                     577.1(6)
_computing_cell_refinement       XDS
_computing_data_collection       Marrccd
_computing_data_reduction        XDS
_computing_structure_refinement
'Tonto 19.05.21 github v. dbec73a (Capelli, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type
;
        MarCCD-165 Detector
        on Huber four circle diffractometer
;
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6214
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28133
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         50.695
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.2369
_refine_diff_density_min         -0.2444
_refine_diff_density_rms         0.0374
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.4093
_refine_ls_goodness_of_fit_gt    2.4093
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     297
_refine_ls_number_reflns         8658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0243
_refine_ls_wR_factor_gt          0.0243
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                8658
_reflns_number_total             9406
_reflns_threshold_expression     'F>0 & F/u(F)>4.0 & |F_calc|>10^-3'
_cod_data_source_file            AGA_HAR.cif
_cod_data_source_block           AGA_HAR
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     'p 2yb'
_cod_original_sg_symbol_H-M      'p 1 21 1'
_cod_database_code               2300677
_refine_ls_coordinate_system     cartesian
_refine_ls_svd_threshold         0.1E-02