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_2108404
_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         'C26 H19 P S'
_chemical_formula_sum            'C26 H19 P S'
_chemical_formula_weight         394.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_Cartn_tran_matrix_11 10.227000
_atom_sites_Cartn_tran_matrix_12 -4.624628
_atom_sites_Cartn_tran_matrix_13 -0.372498
_atom_sites_Cartn_tran_matrix_21 0.000000
_atom_sites_Cartn_tran_matrix_22 11.423388
_atom_sites_Cartn_tran_matrix_23 -3.899196
_atom_sites_Cartn_tran_matrix_31 0.000000
_atom_sites_Cartn_tran_matrix_32 0.000000
_atom_sites_Cartn_tran_matrix_33 16.905151
_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             2017-11-11
_audit_creation_method           'Tonto 3.6.1 github v. 7a3f8a7'
_cell_angle_alpha                101.55(2)
_cell_angle_beta                 91.23(2)
_cell_angle_gamma                112.05(2)
_cell_formula_units_Z            4
_cell_length_a                   10.223(2)
_cell_length_b                   12.326(2)
_cell_length_c                   17.357(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.65
_cell_measurement_theta_min      1.20
_cell_volume                     1974.8(7)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            299913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         54.654
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.1754
_refine_diff_density_min         -0.1469
_refine_diff_density_rms         0.0055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.1921
_refine_ls_goodness_of_fit_gt    2.1921
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     847
_refine_ls_number_reflns         43173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0178
_refine_ls_R_Fsqd_factor         0.0213
_refine_ls_shift/su_max          0.0052
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0155
_refine_ls_wR_factor_gt          0.0155
_reflns_d_resolution_high        16.905151
_reflns_d_resolution_low         0.432819
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              27
_reflns_limit_k_min              -28
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                41917
_reflns_number_total             48281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5108sup1.cif
_cod_data_source_block           SPAnH_HARt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2108404
_cod_database_fobs_code          2108404
_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       412
_qcr_calc_unit_n_alpha_electrons 206
_qcr_calc_unit_n_beta_electrons  206
_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     0.0004
_refine_ls_shift/su_max_par      'H51 Uzz'
_refine_diff_density_max_atom    0.0330
_refine_diff_density_max_atom_tag S2
_refine_diff_density_min_atom    -0.0022
_refine_diff_density_min_atom_tag H45
_refine_diff_density_rms_atom    0.0056