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_1566450
_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         'C9 H8 N O, C4 H3 O4'
_chemical_formula_sum            'C13 H11 N O5'
_chemical_formula_weight         261.236
_chemical_name_common            '8-hydroxyquinolinium hydrogen maleate'
_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'
_symmetry_Int_Tables_number      19
_audit_creation_date             2021-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3386(1)
_cell_length_b                   9.9878(2)
_cell_length_c                   22.3493(4)
_cell_measurement_reflns_used    100369
_cell_measurement_temperature    15.15
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      0.91
_cell_volume                     1191.68(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35307
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            80044
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9962
_diffrn_reflns_theta_full        12.2303
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.038
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             543.901
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.4525
_refine_diff_density_min         -0.4172
_refine_diff_density_rms         0.0671
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.7(14)
_refine_ls_d_res_high            0.4300
_refine_ls_d_res_low             11.1746
_refine_ls_goodness_of_fit_ref   1.4968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         15641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.4968
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_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          0.0397
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              51
_reflns_limit_l_min              -51
_reflns_number_gt                12933
_reflns_number_total             15641
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            fc5060.cif
_cod_data_source_block           HMa-8HQ_NoSpherA2_B3LYP_ORCA
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1566450
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups, All O(H) groups
;
_olex2_submission_special_instructions 'No special instructions were received'