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_2108414
_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_page_first
;
;
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '24-Jan-19 T12:24:00-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 103.8130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7687(3)
_cell_length_b                   14.7934(4)
_cell_length_c                   13.4133(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2075.02(9)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.340
_diffrn_measurement_device_type  'Anger camera modules'
_diffrn_radiation_type           neutrons
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.848
_diffrn_reflns_Laue_measured_fraction_max 0.340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39807
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.340
_diffrn_reflns_theta_full        13.887
_diffrn_reflns_theta_max         30.006
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'TOPAZ time-of-flight Laue diffractometer'
_exptl_absorpt_coefficient_mu    0.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Mantid
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          0.9
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         39805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                11462
_reflns_number_total             11527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm5108sup1.cif
_cod_data_source_block           SPANPS_Neutron_Data
_cod_database_code               2108414
_cod_database_fobs_code          2108414