#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:36:49 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248001
loop_
_publ_author_name
'Streit, Tim-Niclas'
'Gomila, Rosa M.'
'Sievers, Robin'
'Frontera, Antonio'
'Malischewski, Moritz'
_publ_section_title
;
 CF3-substituted sulfonium cations as efficient chalcogen bond donors
 towards cyanometalates
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              594
_journal_page_last               598
_journal_paper_doi               10.1039/D3CE01155K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 Mo N O5, C13 H8 F3 S2'
_chemical_formula_sum            'C19 H8 F3 Mo N O5 S2'
_chemical_formula_weight         547.32
_chemical_name_systematic        UmeRitter2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-05 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                114.713(2)
_cell_angle_beta                 94.029(2)
_cell_angle_gamma                96.506(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5818(4)
_cell_length_b                   10.4568(5)
_cell_length_c                   11.5348(5)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.16
_cell_volume                     1034.22(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33264
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.474
_diffrn_reflns_theta_min         2.171
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.7636.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_preparation       'Salt metathesis of RitterOTf Mo(CO)5Cn NEt4'
_exptl_crystal_size_max          0.931
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.458
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+0.5827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5812
_reflns_number_total             6242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01155k2.cif
_cod_data_source_block           p-1_final
_cod_depositor_comments
'Adding full bibliography for 7248001--7248003.cif.'
_cod_database_code               7248001
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.685
_shelx_estimated_absorpt_t_min   0.490
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C21(H21), C12(H12), C14(H14), C22(H22), C13(H13), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.70065(2) 0.33787(2) 0.07297(2) 0.01375(4) Uani 1 1 d . . . . .
S1 S 0.88544(3) 0.31304(3) 0.52095(3) 0.01334(6) Uani 1 1 d . . . . .
S2 S 0.68998(4) -0.00954(4) 0.32355(4) 0.02023(7) Uani 1 1 d . . . . .
F102 F 0.86676(10) 0.10401(11) 0.60035(10) 0.0286(2) Uani 1 1 d . . . . .
F101 F 1.07588(9) 0.21843(11) 0.62427(10) 0.0274(2) Uani 1 1 d . . . . .
F100 F 0.92379(11) 0.31859(12) 0.74810(9) 0.0304(2) Uani 1 1 d . . . . .
O5 O 0.38259(12) 0.32723(13) 0.13736(13) 0.0316(3) Uani 1 1 d . . . . .
O2 O 0.66744(13) 0.00816(12) 0.01087(13) 0.0317(3) Uani 1 1 d . . . . .
O4 O 0.70176(13) 0.66163(12) 0.12335(12) 0.0299(2) Uani 1 1 d . . . . .
O3 O 1.02811(13) 0.35763(14) 0.03527(13) 0.0332(3) Uani 1 1 d . . . . .
O1 O 0.61187(13) 0.23715(14) -0.22434(11) 0.0303(3) Uani 1 1 d . . . . .
N1 N 0.82094(13) 0.46970(13) 0.38628(12) 0.0201(2) Uani 1 1 d . . . . .
C10 C 0.69987(13) 0.27356(14) 0.50711(12) 0.0145(2) Uani 1 1 d . . . . .
C20 C 0.85467(14) 0.05943(14) 0.29835(13) 0.0147(2) Uani 1 1 d . . . . .
C25 C 0.93545(13) 0.19207(13) 0.37602(12) 0.0133(2) Uani 1 1 d . . . . .
C15 C 0.62223(14) 0.14038(14) 0.42642(13) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.77770(14) 0.41909(14) 0.27866(13) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.68280(15) 0.12723(16) 0.03736(14) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.49536(15) 0.33005(15) 0.11245(14) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.70324(15) 0.54631(15) 0.10461(13) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.64172(15) 0.27430(15) -0.11557(14) 0.0199(3) Uani 1 1 d . . . . .
C100 C 0.94050(15) 0.23048(16) 0.63009(13) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.63508(15) 0.38863(15) 0.58165(14) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.690168 0.479335 0.633153 0.024 Uiso 1 1 calc R U . . .
C24 C 1.06352(14) 0.23929(15) 0.34458(13) 0.0177(2) Uani 1 1 d . . . . .
H24 H 1.114259 0.331863 0.397234 0.021 Uiso 1 1 calc R U . . .
C21 C 0.90904(15) -0.02983(15) 0.18839(13) 0.0181(2) Uani 1 1 d . . . . .
H21 H 0.857117 -0.121195 0.133713 0.022 Uiso 1 1 calc R U . . .
C3 C 0.91084(16) 0.35015(15) 0.04701(14) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.48935(16) 0.36853(17) 0.57937(15) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.443491 0.445431 0.629718 0.029 Uiso 1 1 calc R U . . .
C14 C 0.47474(15) 0.12256(17) 0.42645(15) 0.0226(3) Uani 1 1 d . . . . .
H14 H 0.418617 0.032788 0.373725 0.027 Uiso 1 1 calc R U . . .
C22 C 1.03800(15) 0.01446(15) 0.15907(14) 0.0199(3) Uani 1 1 d . . . . .
H22 H 1.074549 -0.048157 0.085361 0.024 Uiso 1 1 calc R U . . .
C13 C 0.41088(15) 0.23556(18) 0.50319(15) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.311238 0.221577 0.503577 0.030 Uiso 1 1 calc R U . . .
C23 C 1.11531(15) 0.14917(16) 0.23559(14) 0.0206(3) Uani 1 1 d . . . . .
H23 H 1.202671 0.178846 0.213173 0.025 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mo01 C1 94.98(5) . . ?
C2 Mo01 C5 87.39(6) . . ?
C2 Mo01 C4 175.91(6) . . ?
C2 Mo01 C3 92.70(6) . . ?
C5 Mo01 C1 90.27(5) . . ?
C5 Mo01 C4 89.01(6) . . ?
C5 Mo01 C3 175.95(6) . . ?
C4 Mo01 C1 87.00(5) . . ?
C4 Mo01 C3 91.02(6) . . ?
C6 Mo01 C1 175.72(5) . . ?
C6 Mo01 C2 88.03(6) . . ?
C6 Mo01 C5 92.91(6) . . ?
C6 Mo01 C4 90.19(6) . . ?
C6 Mo01 C3 91.14(6) . . ?
C3 Mo01 C1 85.68(5) . . ?
C10 S1 C25 106.33(6) . . ?
C10 S1 C100 100.62(6) . . ?
C25 S1 C100 99.65(6) . . ?
C15 S2 C20 104.66(6) . . ?
C15 C10 S1 123.47(10) . . ?
C15 C10 C11 122.19(12) . . ?
C11 C10 S1 114.32(10) . . ?
C25 C20 S2 126.78(10) . . ?
C25 C20 C21 117.62(12) . . ?
C21 C20 S2 115.60(10) . . ?
C20 C25 S1 123.07(10) . . ?
C20 C25 C24 122.27(12) . . ?
C24 C25 S1 114.66(10) . . ?
C10 C15 S2 126.54(10) . . ?
C10 C15 C14 117.61(12) . . ?
C14 C15 S2 115.85(11) . . ?
N1 C1 Mo01 175.69(12) . . ?
O2 C2 Mo01 175.80(14) . . ?
O5 C5 Mo01 178.39(14) . . ?
O4 C4 Mo01 178.37(13) . . ?
O1 C6 Mo01 178.01(13) . . ?
F102 C100 S1 113.67(10) . . ?
F102 C100 F101 109.09(12) . . ?
F102 C100 F100 109.24(12) . . ?
F101 C100 S1 108.15(9) . . ?
F100 C100 S1 107.19(10) . . ?
F100 C100 F101 109.43(12) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.03(14) . . ?
C12 C11 H11 120.5 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.05(13) . . ?
C23 C24 H24 120.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.34(13) . . ?
C22 C21 H21 119.8 . . ?
O3 C3 Mo01 178.57(14) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.58(13) . . ?
C13 C12 H12 120.2 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.16(14) . . ?
C13 C14 H14 119.9 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.29(12) . . ?
C23 C22 H22 119.4 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.36(13) . . ?
C14 C13 H13 119.3 . . ?
C24 C23 C22 119.37(13) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 C1 2.1960(14) . ?
Mo01 C2 2.0488(15) . ?
Mo01 C5 2.0503(14) . ?
Mo01 C4 2.0508(15) . ?
Mo01 C6 2.0059(14) . ?
Mo01 C3 2.0544(15) . ?
S1 C10 1.7596(13) . ?
S1 C25 1.7625(12) . ?
S1 C100 1.8780(14) . ?
S2 C20 1.7540(13) . ?
S2 C15 1.7523(14) . ?
F102 C100 1.3193(17) . ?
F101 C100 1.3211(16) . ?
F100 C100 1.3202(16) . ?
O5 C5 1.1378(18) . ?
O2 C2 1.1398(18) . ?
O4 C4 1.1347(18) . ?
O3 C3 1.1391(19) . ?
O1 C6 1.1506(18) . ?
N1 C1 1.1495(18) . ?
C10 C15 1.3940(19) . ?
C10 C11 1.3971(18) . ?
C20 C25 1.3949(18) . ?
C20 C21 1.4016(18) . ?
C25 C24 1.3986(18) . ?
C15 C14 1.4044(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.3849(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.3841(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(2) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C10 C15 S2 -1.07(19) . . . . ?
S1 C10 C15 C14 178.83(11) . . . . ?
S1 C10 C11 C12 -179.02(11) . . . . ?
S1 C25 C24 C23 177.02(11) . . . . ?
S2 C20 C25 S1 2.65(18) . . . . ?
S2 C20 C25 C24 -177.50(11) . . . . ?
S2 C20 C21 C22 179.68(11) . . . . ?
S2 C15 C14 C13 -179.06(12) . . . . ?
C10 S1 C25 C20 -25.26(13) . . . . ?
C10 S1 C25 C24 154.89(10) . . . . ?
C10 S1 C100 F102 42.89(11) . . . . ?
C10 S1 C100 F101 164.18(10) . . . . ?
C10 S1 C100 F100 -77.92(10) . . . . ?
C10 C15 C14 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C20 S2 C15 C10 -21.59(14) . . . . ?
C20 S2 C15 C14 158.51(11) . . . . ?
C20 C25 C24 C23 -2.8(2) . . . . ?
C20 C21 C22 C23 -1.5(2) . . . . ?
C25 S1 C10 C15 24.52(13) . . . . ?
C25 S1 C10 C11 -153.82(10) . . . . ?
C25 S1 C100 F102 -65.89(11) . . . . ?
C25 S1 C100 F101 55.40(11) . . . . ?
C25 S1 C100 F100 173.29(10) . . . . ?
C25 C20 C21 C22 -0.5(2) . . . . ?
C25 C24 C23 C22 0.8(2) . . . . ?
C15 S2 C20 C25 20.76(14) . . . . ?
C15 S2 C20 C21 -159.42(11) . . . . ?
C15 C10 C11 C12 2.6(2) . . . . ?
C15 C14 C13 C12 1.2(2) . . . . ?
C100 S1 C10 C15 -78.93(13) . . . . ?
C100 S1 C10 C11 102.72(11) . . . . ?
C100 S1 C25 C20 78.90(12) . . . . ?
C100 S1 C25 C24 -100.95(11) . . . . ?
C11 C10 C15 S2 177.14(11) . . . . ?
C11 C10 C15 C14 -3.0(2) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
C21 C20 C25 S1 -177.17(10) . . . . ?
C21 C20 C25 C24 2.7(2) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?
