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#$Date: 2023-10-06 03:05:54 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247268.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_7247268
loop_
_publ_author_name
'Nalaoh, Phattananawee'
'Jenkins, David M.'
_publ_section_title
;
 Di-triazole boat conformation leads to metal--organic nanotube while
 chair conformation leads to coordination polymer
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4929
_journal_page_last               4933
_journal_paper_doi               10.1039/D3CE00835E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C10 H14 F6 O6 S2'
_chemical_formula_sum            'C10 H14 F6 O6 S2'
_chemical_formula_weight         408.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-16 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.793(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4247(6)
_cell_length_b                   9.6024(4)
_cell_length_c                   10.6881(5)
_cell_measurement_reflns_used    8767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.51
_cell_volume                     1564.45(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.239
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1638 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.8881.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.696
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+1.7569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1611
_reflns_number_total             1759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00835e2.cif
_cod_data_source_block           mo_l12_1_0m
_cod_depositor_comments
'Adding full bibliography for 7247266--7247271.cif.'
_cod_database_code               7247268
_shelx_shelxl_version_number     2018/3
_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   0.927
_shelx_estimated_absorpt_t_min   0.753
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.80400(2) 0.36065(3) 0.76197(3) 0.01548(10) Uani 1 1 d . . . . .
F1 F 0.83391(6) 0.59682(10) 0.88062(9) 0.0348(2) Uani 1 1 d . . . . .
F2 F 0.94963(5) 0.47884(11) 0.85913(9) 0.0339(2) Uani 1 1 d . . . . .
F3 F 0.87895(6) 0.58949(9) 0.69974(8) 0.0291(2) Uani 1 1 d . . . . .
O1 O 0.71371(6) 0.42501(10) 0.71298(8) 0.0166(2) Uani 1 1 d . . . . .
O2 O 0.79752(7) 0.29620(10) 0.87960(9) 0.0239(2) Uani 1 1 d . . . . .
O3 O 0.84066(7) 0.29088(11) 0.66518(9) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.87077(9) 0.51679(15) 0.80257(13) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.68747(8) 0.46211(14) 0.57632(12) 0.0158(3) Uani 1 1 d . . . . .
H2A H 0.694576 0.381115 0.521480 0.019 Uiso 1 1 calc R U . . .
H2B H 0.723714 0.539918 0.552357 0.019 Uiso 1 1 calc R U . . .
C3 C 0.59210(8) 0.50465(13) 0.56347(11) 0.0139(2) Uani 1 1 d . . . . .
H3 H 0.586283 0.576359 0.629519 0.017 Uiso 1 1 calc R U . . .
C4 C 0.53149(8) 0.38219(13) 0.58229(12) 0.0149(3) Uani 1 1 d . . . . .
H4A H 0.537919 0.308530 0.519548 0.018 Uiso 1 1 calc R U . . .
H4B H 0.548856 0.342417 0.667906 0.018 Uiso 1 1 calc R U . . .
C5 C 0.56433(8) 0.57103(13) 0.43301(12) 0.0153(3) Uani 1 1 d . . . . .
H5A H 0.602282 0.652265 0.423384 0.018 Uiso 1 1 calc R U . . .
H5B H 0.571802 0.502760 0.366075 0.018 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.3420
0.00 0.00 -1.00 0.1900
-1.00 0.00 0.00 0.0120
1.00 0.00 0.00 0.0680
-1.00 -1.00 -1.00 0.1650
-1.00 1.00 0.00 0.0260
1.00 -1.00 0.00 0.0880
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
O1 S1 C1 101.44(6) . . ?
O2 S1 O1 107.09(6) . . ?
O2 S1 O3 121.97(6) . . ?
O2 S1 C1 105.09(6) . . ?
O3 S1 O1 112.43(6) . . ?
O3 S1 C1 106.64(6) . . ?
C2 O1 S1 121.50(8) . . ?
F1 C1 S1 110.12(9) . . ?
F2 C1 S1 109.07(10) . . ?
F2 C1 F1 108.96(12) . . ?
F2 C1 F3 109.05(11) . . ?
F3 C1 S1 110.86(9) . . ?
F3 C1 F1 108.75(12) . . ?
O1 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
O1 C2 C3 105.48(9) . . ?
H2A C2 H2B 108.8 . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C2 C3 H3 108.2 . . ?
C2 C3 C4 112.63(10) . . ?
C2 C3 C5 109.11(10) . . ?
C4 C3 H3 108.2 . . ?
C5 C3 H3 108.2 . . ?
C5 C3 C4 110.28(10) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.05(10) 5_666 . ?
C5 C4 H4A 109.4 5_666 . ?
C5 C4 H4B 109.4 5_666 . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C4 C5 C3 110.51(10) 5_666 . ?
C4 C5 H5A 109.5 5_666 . ?
C4 C5 H5B 109.5 5_666 . ?
H5A C5 H5B 108.1 . . ?
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
S1 O1 1.5404(9) . ?
S1 O2 1.4184(10) . ?
S1 O3 1.4205(10) . ?
S1 C1 1.8331(14) . ?
F1 C1 1.3246(17) . ?
F2 C1 1.3241(16) . ?
F3 C1 1.3242(16) . ?
O1 C2 1.4978(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5125(17) . ?
C3 H3 1.0000 . ?
C3 C4 1.5345(17) . ?
C3 C5 1.5335(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5294(17) 5_666 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
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 O1 C2 C3 173.21(8) . . . . ?
O1 S1 C1 F1 54.11(11) . . . . ?
O1 S1 C1 F2 173.62(9) . . . . ?
O1 S1 C1 F3 -66.29(10) . . . . ?
O1 C2 C3 C4 -67.98(13) . . . . ?
O1 C2 C3 C5 169.21(10) . . . . ?
O2 S1 O1 C2 -160.74(9) . . . . ?
O2 S1 C1 F1 -57.30(11) . . . . ?
O2 S1 C1 F2 62.22(11) . . . . ?
O2 S1 C1 F3 -177.70(9) . . . . ?
O3 S1 O1 C2 -24.17(11) . . . . ?
O3 S1 C1 F1 171.93(10) . . . . ?
O3 S1 C1 F2 -68.55(11) . . . . ?
O3 S1 C1 F3 51.54(11) . . . . ?
C1 S1 O1 C2 89.38(10) . . . . ?
C2 C3 C4 C5 -179.31(10) . . . 5_666 ?
C2 C3 C5 C4 -178.96(10) . . . 5_666 ?
C4 C3 C5 C4 56.84(14) . . . 5_666 ?
C5 C3 C4 C5 -57.15(14) . . . 5_666 ?
