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_1566501
_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 unk
_chemical_formula_moiety         '2(C0.5 H2 N O0.5)'
_chemical_formula_sum            'C H4 N2 O'
_chemical_formula_weight         60.056
_chemical_name_common            urea
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_Int_Tables_number      113
_audit_creation_date             2022-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5780(6)
_cell_length_b                   5.5780(6)
_cell_length_c                   4.6860(7)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    123.15
_cell_volume                     145.80(3)
_computing_cell_refinement       'KM6-CH software'
_computing_data_collection       'KM6-CH software'
_computing_data_reduction        XD_RED
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9817
_diffrn_measurement_device_type
;
KM6-CH six-circle \k diffractometer operated as standard four-circle
\k diffractometer with detector circle in the vertical plane to profit
from the linear polarization of the synchrotron beam.
;
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5996
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9817
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1022
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9817
_diffrn_reflns_theta_full        21.0855
_diffrn_reflns_theta_max         57.40
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             64.034
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.1899
_refine_diff_density_min         -0.3197
_refine_diff_density_rms         0.0385
_refine_ls_d_res_high            0.3559
_refine_ls_d_res_low             4.6860
_refine_ls_goodness_of_fit_ref   2.3133
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     27
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.3133
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0216
_refine_ls_wR_factor_ref         0.0216
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                803
_reflns_number_total             1022
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            fc5060.cif
_cod_data_source_block           urea_NoSpherA2_B3LYP_ORCA
_cod_original_sg_symbol_Hall     ' P -4 2ab'
_cod_database_code               1566501
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'