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_2300733
_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_formula_moiety         'C24 H44 Os P2'
_chemical_formula_sum            'C24 H44 Os P2'
_chemical_formula_weight         584.789
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-01-24
_audit_creation_method
;
Olex2 1.5-dev
(compiled Jan 24 2023 10:15:58, GUI svn.r6371)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.563(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8918(1)
_cell_length_b                   13.7619(1)
_cell_length_c                   17.0714(2)
_cell_volume                     2530.34(4)
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9749
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9749
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            196209
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9749
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         37.64
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    5.176
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1174.582
_refine_diff_density_max         0.8731
_refine_diff_density_min         -0.9716
_refine_diff_density_rms         0.1757
_refine_ls_d_res_high            0.5819
_refine_ls_d_res_low             5.7986
_refine_ls_extinction_coef       0.0001
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0338
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     315
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0338
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0099P)^2^+1.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0371
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -18
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -13
_reflns_number_gt                11278
_reflns_number_total             13109
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            os_SFAC.cif
_cod_data_source_block           os
_cod_depositor_comments
'Adding full bibliography for 2300730--2300733.cif.'
_cod_database_code               2300733
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 Hc, Os
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Hd, Os
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2.a Ternary CH refined with riding coordinates:
 C005(H005), C006(H006), C008(H008), C00C(H00e)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00d), C00E(H00i), C00F(H00j), C00H(H00n), C00J(H00r),
 C00L(H00v), C00O(H00), C00P(H1), C00Q(H2)
2.c Idealised Me refined as rotating group:
 C00A(H00a,H00b,H00c), C00D(H00f,H00g,H00h), C00G(H00k,H00l,H00m), C00I(H00o,
 H00p,H00q), C00K(H00s,H00t,H00u), C00M(H00w,H00x,H00y), C00N(H00z,Hf,Hg),
 C00R(H3,Hh,Hi)
;
_olex2_submission_special_instructions 'No special instructions were received'