Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar; IUCrJ 9 (2022) 286–297; doi:10.1107/S2052252522001385

data_1566438
_publ_section_title
;
 Hirshfeld atom refinement based on projector augmented wave densities
 with periodic boundary conditions
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              286
_journal_page_last               297
_journal_paper_doi               10.1107/S2052252522001385
_journal_volume                  9
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.0947
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           'xHARPY 0.1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9279(10)
_cell_length_b                   12.2597(17)
_cell_length_c                   5.7939(9)
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    23
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      15.0
_cell_volume                     421.07(11)
_computing_publication_material  'xHARPY 0.1'
_computing_structure_refinement  'xHARPY 0.1'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      23
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'P-1 four circle diffractometer'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2519
_diffrn_reflns_point_group_measured_fraction_full 0.618
_diffrn_reflns_point_group_measured_fraction_max 0.567
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         50.138
_diffrn_reflns_theta_min         3.323
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             192
_exptl_crystal_size_rad          0.18
_refine_diff_density_max         0.1884
_refine_diff_density_min         -0.1846
_refine_diff_density_rms         0.0434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0313
_refine_ls_wR_factor_ref         0.0316
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_full    0.0
_reflns_Friedel_fraction_max     0.0
_reflns_number_gt                2393
_reflns_number_total             2519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fc5060.cif
_cod_data_source_block           A23_xHARPy_PBE
_cod_database_code               1566438