#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108413
loop_
_publ_author_name
'Köhler, Christian'
'Lübben, Jens'
'Krause, Lennard'
'Hoffmann, Christina'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_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
_audit_creation_method           'Tonto 3.6.1 github v. 7a3f8a7'
_cell_angle_alpha                90
_cell_angle_beta                 103.813
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7687
_cell_length_b                   14.7934
_cell_length_c                   13.4133
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4435
_cell_measurement_theta_min      2.188
_cell_volume                     2075.019
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            194731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.918
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.7504
_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
_refine_diff_density_rms         0.0038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.9380
_refine_ls_goodness_of_fit_gt    1.9380
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         17241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0269
_refine_ls_R_Fsqd_factor         0.0264
_refine_ls_shift/su_max          0.0047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ(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
_reflns_limit_h_max              16
_reflns_limit_h_min              -24
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -15
_reflns_number_gt                17007
_reflns_number_total             24426
_reflns_threshold_expression     'I > 2σ(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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_fract_x_esd
_atom_site_fract_y_esd
_atom_site_fract_z_esd
_atom_site_u_iso_or_equiv_esd
C20 0.835436 0.286895 0.557889 0.046566 Uani 1.000000 0 0.000057 0.000051
0.000050 0.000293
H20A 0.813813 0.355987 0.557361 0.163263 Uani 1.000000 0 0.000874 0.000538
0.001002 0.010136
H20B 0.915515 0.274258 0.528081 0.128201 Uani 1.000000 0 0.000662 0.000627
0.000574 0.007377
H20C 0.859179 0.266370 0.636940 0.160201 Uani 1.000000 0 0.000828 0.000800
0.000588 0.009640
C21 0.715980 0.241608 0.497364 0.032157 Uani 1.000000 0 0.000041 0.000032
0.000030 0.000182
C22 0.709684 0.147903 0.488885 0.037553 Uani 1.000000 0 0.000049 0.000036
0.000037 0.000222
H22 0.792253 0.109233 0.525743 0.082303 Uani 1.000000 0 0.000590 0.000409
0.000474 0.005434
C23 0.598332 0.104947 0.436323 0.047667 Uani 1.000000 0 0.000059 0.000042
0.000044 0.000286
H23 0.595557 0.030274 0.436521 0.060497 Uani 1.000000 0 0.000521 0.000357
0.000430 0.004302
C24 0.491410 0.156104 0.390164 0.053630 Uani 1.000000 0 0.000058 0.000055
0.000046 0.000351
H24 0.408293 0.121269 0.353104 0.103532 Uani 1.000000 0 0.000621 0.000502
0.000525 0.006456
C25 0.497321 0.249745 0.397703 0.051895 Uani 1.000000 0 0.000058 0.000053
0.000046 0.000349
H25 0.411510 0.286887 0.363040 0.106965 Uani 1.000000 0 0.000605 0.000541
0.000527 0.006848
C26 0.608479 0.291783 0.450930 0.041457 Uani 1.000000 0 0.000055 0.000039
0.000041 0.000256
H26 0.613355 0.364091 0.456983 0.090074 Uani 1.000000 0 0.000632 0.000407
0.000499 0.005561
P1 0.535253 0.424646 0.781079 0.016160 Uani 1.000000 0 0.000008 0.000005
0.000006 0.000029
S1 0.672553 0.479325 0.729666 0.030225 Uani 1.000000 0 0.000010 0.000007
0.000008 0.000043
C1 0.577695 0.422246 0.998270 0.015662 Uani 1.000000 0 0.000027 0.000019
0.000021 0.000099
C2 0.523302 0.468640 0.905828 0.015601 Uani 1.000000 0 0.000028 0.000019
0.000021 0.000101
C3 0.453286 0.549328 0.908032 0.015685 Uani 1.000000 0 0.000029 0.000019
0.000021 0.000102
C4 0.415954 0.607058 0.820104 0.018733 Uani 1.000000 0 0.000033 0.000021
0.000024 0.000118
H4 0.452660 0.592700 0.752972 0.037836 Uani 1.000000 0 0.000449 0.000319
0.000352 0.003482
C5 0.339908 0.680768 0.820768 0.021049 Uani 1.000000 0 0.000035 0.000022
0.000026 0.000131
H5 0.316567 0.724687 0.754687 0.044281 Uani 1.000000 0 0.000471 0.000324
0.000379 0.003803
C6 0.290171 0.698942 0.907658 0.021504 Uani 1.000000 0 0.000035 0.000023
0.000027 0.000133
H6 0.220140 0.751447 0.905628 0.044949 Uani 1.000000 0 0.000464 0.000324
0.000378 0.003859
C7 0.332131 0.650036 0.995737 0.019245 Uani 1.000000 0 0.000032 0.000021
0.000025 0.000121
H7 0.294818 0.664691 1.061484 0.038342 Uani 1.000000 0 0.000435 0.000318
0.000358 0.003532
C8 0.377241 0.436483 0.694947 0.017289 Uani 1.000000 0 0.000030 0.000019
0.000022 0.000108
C9 0.369547 0.445625 0.590214 0.025127 Uani 1.000000 0 0.000041 0.000025
0.000026 0.000147
H9 0.455858 0.454435 0.565291 0.051758 Uani 1.000000 0 0.000485 0.000353
0.000376 0.004037
C10 0.250716 0.442550 0.520087 0.030402 Uani 1.000000 0 0.000047 0.000028
0.000028 0.000186
H10 0.245454 0.448746 0.439581 0.069944 Uani 1.000000 0 0.000554 0.000390
0.000394 0.004744
C11 0.140183 0.429988 0.554529 0.027945 Uani 1.000000 0 0.000042 0.000027
0.000030 0.000173
H11 0.047763 0.426073 0.499105 0.058109 Uani 1.000000 0 0.000494 0.000373
0.000401 0.004539
C12 0.147612 0.421343 0.659067 0.023995 Uani 1.000000 0 0.000036 0.000025
0.000030 0.000145
H12 0.061120 0.411535 0.685902 0.053747 Uani 1.000000 0 0.000473 0.000364
0.000407 0.004123
C13 0.265627 0.424756 0.729324 0.019223 Uani 1.000000 0 0.000032 0.000022
0.000024 0.000114
H13 0.269375 0.416624 0.809337 0.043894 Uani 1.000000 0 0.000439 0.000336
0.000356 0.003608
C14 0.541282 0.301820 0.785463 0.017818 Uani 1.000000 0 0.000031 0.000019
0.000023 0.000105
C15 0.622984 0.258144 0.735150 0.029618 Uani 1.000000 0 0.000042 0.000026
0.000030 0.000162
H15 0.686265 0.298249 0.701047 0.066397 Uani 1.000000 0 0.000544 0.000359
0.000438 0.004568
C16 0.619922 0.164304 0.726276 0.038293 Uani 1.000000 0 0.000052 0.000029
0.000033 0.000208
H16 0.681060 0.129991 0.685255 0.087320 Uani 1.000000 0 0.000632 0.000379
0.000445 0.005166
C17 0.535012 0.114285 0.767378 0.031034 Uani 1.000000 0 0.000049 0.000025
0.000030 0.000182
H17 0.532950 0.040914 0.759686 0.066712 Uani 1.000000 0 0.000558 0.000347
0.000419 0.004547
C18 0.453174 0.157995 0.817961 0.023866 Uani 1.000000 0 0.000039 0.000023
0.000029 0.000147
H18 0.386295 0.119747 0.849265 0.052816 Uani 1.000000 0 0.000484 0.000336
0.000407 0.004265
C19 0.456042 0.251566 0.827079 0.019921 Uani 1.000000 0 0.000032 0.000022
0.000026 0.000121
H19 0.391515 0.284505 0.865474 0.042730 Uani 1.000000 0 0.000451 0.000302
0.000372 0.003552
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139064703
