Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.
Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael; Journal of applied crystallography 57 (2024) 161–174; doi:10.1107/S1600576723010981

data_2300730
_publ_section_title
;
 Refinement of X-ray and electron diffraction crystal structures using
 analytical Fourier transforms of Slater-type atomic wavefunctions in
 <i>Olex2</i>.
;
_journal_issue                   'Pt 1'
_journal_name_full               'Journal of applied crystallography'
_journal_page_first              161
_journal_page_last               174
_journal_paper_doi               10.1107/S1600576723010981
_journal_volume                  57
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H11 F2 N3 O'
_chemical_formula_sum            'C8 H11 F2 N3 O'
_chemical_formula_weight         203.193
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_audit_creation_date             2023-01-23
_audit_creation_method
;
Olex2 1.5-dev
(compiled Jan 23 2023 09:41:20, GUI svn.r6410)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0815(4)
_cell_length_b                   24.6147(6)
_cell_length_c                   5.0146(1)
_cell_measurement_temperature    120.15
_cell_volume                     1861.55(8)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            24767
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9975
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.126
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             848.756
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.3831
_refine_diff_density_min         -0.2538
_refine_diff_density_rms         0.0610
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_d_res_high            0.6999
_refine_ls_d_res_low             12.8597
_refine_ls_goodness_of_fit_ref   0.9488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.9488
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.994
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              35
_reflns_limit_k_min              -34
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_gt                4491
_reflns_number_total             5668
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ZP2_SFAC.cif
_cod_data_source_block           ZP2
_cod_depositor_comments
'Adding full bibliography for 2300730--2300733.cif.'
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               2300730
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C25(H25a,H25b), C26(H26a,
 H26b), C27(H27a,H27b)
2.b Aromatic/amide H refined with riding coordinates:
 N11(H11), N13(H13), N21(H21), N23(H23)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C28(H28a,H28b,H28c)
;
_olex2_submission_special_instructions 'No special instructions were received'