Comparison of different strategies for modelling hydrogen atoms in charge density analyses
Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619004517

data_2108413
_publ_section_title
;
 Comparison of different strategies for modelling hydrogen atoms in charge
 density analyses
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_paper_doi               10.1107/S2052520619004517
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C38 H28 P2 S2, 2(C7H8)'
_chemical_formula_sum            'C52 H44 P2 S2'
_chemical_formula_weight         794.93
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_Cartn_tran_matrix_11 10.768700
_atom_sites_Cartn_tran_matrix_12 0.000000
_atom_sites_Cartn_tran_matrix_13 -3.202476
_atom_sites_Cartn_tran_matrix_21 0.000000
_atom_sites_Cartn_tran_matrix_22 14.793400
_atom_sites_Cartn_tran_matrix_23 0.000000
_atom_sites_Cartn_tran_matrix_31 0.000000
_atom_sites_Cartn_tran_matrix_32 0.000000
_atom_sites_Cartn_tran_matrix_33 13.025389
_atom_sites_Cartn_tran_vector_1  0.000000
_atom_sites_Cartn_tran_vector_2  0.000000
_atom_sites_Cartn_tran_vector_3  0.000000
_audit_creation_date             2017-10-26
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
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_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.242
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_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.0553
_refine_diff_density_min         -0.0507
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_gt    1.9380
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         17241
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_refine_ls_shift/su_max          0.0047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0164
_refine_ls_wR_factor_gt          0.0164
_reflns_d_resolution_high        9.775977
_reflns_d_resolution_low         0.445444
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_reflns_limit_h_min              -24
_reflns_limit_k_max              33
_reflns_limit_k_min              0
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_reflns_limit_l_min              -15
_reflns_number_gt                17007
_reflns_number_total             24426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm5108sup1.cif
_cod_data_source_block           SPAnPS_HARt
_cod_original_cell_volume        2075.0181745753
_cod_database_code               2108413
_cod_database_fobs_code          2108413
_qcr_software                    Tonto
_qcr_software_version            '3.6.1 v. 7a3f8a7'
_qcr_software_platform           Windows-10.0.10586
_qcr_software_build_date         '2016-07-27 09:45'
_qcr_software_website            https://github.com/dylan-jayatilaka/tonto
_qcr_calc_method                 Hartree-Fock
_qcr_calc_spinorbital_kind       restricted
_qcr_calc_gaussian_basis_set     def2-SVP
_qcr_calc_gaussian_basis_set_kind cartesian
_qcr_calc_basis_max_l            2
_qcr_calc_unit                   'See _atom_site_* in fragment.cif'
_qcr_calc_unit_spin_multiplicity 1
_qcr_calc_unit_n_electrons       368
_qcr_calc_unit_n_alpha_electrons 184
_qcr_calc_unit_n_beta_electrons  184
_refine_ls_kind                  'Hirshfeld atom refinement (HAR)'
_refine_ls_method_description
;
   S.C. Capelli, H.-B. Burgi, B. Dittrich, S.Grabowsky
    and Dylan Jayatilaka, IUCrJ (2014). 1, 361-379
;
_refine_qcr_psi_constraint       none
_refine_ls_svd_threshold         0.1E-02
_refine_ls_coordinate_system     cartesian
_refine_ls_shift/su_conv_tol     0.0100
_refine_ls_shift/su_max_mean     0.0002
_refine_ls_shift/su_max_par      'H20A px'
_refine_diff_density_max_atom    0.0440
_refine_diff_density_max_atom_tag P2
_refine_diff_density_min_atom    -0.0014
_refine_diff_density_min_atom_tag C23
_refine_diff_density_rms_atom    0.0073