#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:49:06 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126652.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_7126652
loop_
_publ_author_name
'Li, Chen'
'Zheng, Yujie'
'Rakesh, K. P.'
'Qin, Hua-Li'
_publ_section_title
;
 But-3-ene-1,3-disulfonyl difluoride (BDF): a highly selective SuFEx
 clickable hub for the quick assembly of sultam-containing aliphatic
 sulfonyl fluorides.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8075
_journal_page_last               8078
_journal_paper_doi               10.1039/d0cc03248d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C7 H13 Cl F N O4 S2'
_chemical_formula_weight         293.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-16 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.47(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.829(12)
_cell_length_b                   5.526(5)
_cell_length_c                   18.143(11)
_cell_measurement_reflns_used    1174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.416
_cell_measurement_theta_min      2.243
_cell_volume                     1180.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2082
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.8577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                1394
_reflns_number_total             2082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc03248d2.cif
_cod_data_source_block           190612f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126652--7126654.cif.
;
_cod_original_cell_volume        1180.0(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7126652
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.1403(2) 0.6549(4) 0.11956(15) 0.0883(8) Uani 1 1 d . . .
F1 F 0.5556(4) 0.3662(12) 0.6892(4) 0.125(2) Uani 1 1 d . . .
N1 N 0.2380(4) 0.4236(9) 0.4004(3) 0.0474(12) Uani 1 1 d . . .
O1 O 0.2158(4) 0.7439(7) 0.4799(3) 0.0666(13) Uani 1 1 d . . .
O2 O 0.0486(4) 0.5288(9) 0.3548(4) 0.0735(15) Uani 1 1 d . . .
O3 O 0.5285(6) -0.0464(15) 0.6862(5) 0.129(3) Uani 1 1 d . . .
O4 O 0.5796(5) 0.1317(12) 0.5958(4) 0.0960(18) Uani 1 1 d . . .
S1 S 0.16457(15) 0.5249(2) 0.43296(13) 0.0514(5) Uani 1 1 d . . .
S2 S 0.51913(16) 0.1457(4) 0.63178(14) 0.0693(6) Uani 1 1 d . . .
C1 C 0.1881(6) 0.3128(12) 0.5139(5) 0.0565(17) Uani 1 1 d . . .
H1A H 0.1543 0.3687 0.5428 0.068 Uiso 1 1 calc R . .
H1B H 0.1527 0.1604 0.4830 0.068 Uiso 1 1 calc R . .
C2 C 0.3170(6) 0.2753(14) 0.5889(5) 0.0624(18) Uani 1 1 d . . .
H2A H 0.3508 0.4237 0.6240 0.075 Uiso 1 1 calc R . .
H2B H 0.3296 0.1496 0.6315 0.075 Uiso 1 1 calc R . .
C3 C 0.3737(5) 0.2045(11) 0.5454(4) 0.0497(15) Uani 1 1 d . . .
H3 H 0.3385 0.0534 0.5112 0.060 Uiso 1 1 calc R . .
C4 C 0.3582(5) 0.3908(12) 0.4763(4) 0.0501(15) Uani 1 1 d . . .
H4A H 0.3910 0.5440 0.5077 0.060 Uiso 1 1 calc R . .
H4B H 0.3974 0.3368 0.4518 0.060 Uiso 1 1 calc R . .
C5 C 0.1862(6) 0.2425(11) 0.3257(4) 0.0533(15) Uani 1 1 d . . .
H5A H 0.1070 0.2200 0.2997 0.064 Uiso 1 1 calc R . .
H5B H 0.2248 0.0887 0.3508 0.064 Uiso 1 1 calc R . .
C6 C 0.1941(6) 0.3236(11) 0.2500(5) 0.0565(16) Uani 1 1 d . . .
H6A H 0.2729 0.3566 0.2770 0.068 Uiso 1 1 calc R . .
H6B H 0.1676 0.1947 0.2049 0.068 Uiso 1 1 calc R . .
C7 C 0.1250(8) 0.5446(13) 0.2027(6) 0.074(2) Uani 1 1 d . . .
H7A H 0.1480 0.6694 0.2486 0.088 Uiso 1 1 calc R . .
H7B H 0.0456 0.5080 0.1723 0.088 Uiso 1 1 calc R . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C4 N1 C5 116.1(5) . . ?
C4 N1 S1 113.9(4) . . ?
C5 N1 S1 118.7(4) . . ?
O1 S1 O2 118.3(3) . . ?
O1 S1 N1 106.4(3) . . ?
O2 S1 N1 108.5(3) . . ?
O1 S1 C1 108.1(3) . . ?
O2 S1 C1 110.7(3) . . ?
N1 S1 C1 103.9(3) . . ?
O4 S2 O3 118.2(5) . . ?
O4 S2 F1 108.2(4) . . ?
O3 S2 F1 107.0(5) . . ?
O4 S2 C3 112.4(4) . . ?
O3 S2 C3 108.1(4) . . ?
F1 S2 C3 101.6(3) . . ?
C2 C1 S1 109.8(4) . . ?
C2 C1 H1A 109.7 . . ?
S1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
S1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C1 111.0(5) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 113.5(5) . . ?
C2 C3 S2 110.6(4) . . ?
C4 C3 S2 110.3(4) . . ?
C2 C3 H3 107.4 . . ?
C4 C3 H3 107.4 . . ?
S2 C3 H3 107.4 . . ?
N1 C4 C3 110.3(5) . . ?
N1 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 110.4(5) . . ?
N1 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 111.1(5) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 Cl1 112.1(5) . . ?
C6 C7 H7A 109.2 . . ?
Cl1 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
Cl1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
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
Cl1 C7 1.764(7) . ?
F1 S2 1.476(6) . ?
N1 C4 1.455(8) . ?
N1 C5 1.470(8) . ?
N1 S1 1.622(5) . ?
O1 S1 1.407(5) . ?
O2 S1 1.414(5) . ?
O3 S2 1.398(6) . ?
O4 S2 1.396(6) . ?
S1 C1 1.740(6) . ?
S2 C3 1.761(7) . ?
C1 C2 1.544(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.513(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.527(8) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.516(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.486(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
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
C4 N1 S1 O1 56.8(5) . . . . ?
C5 N1 S1 O1 -160.8(4) . . . . ?
C4 N1 S1 O2 -175.0(4) . . . . ?
C5 N1 S1 O2 -32.6(5) . . . . ?
C4 N1 S1 C1 -57.2(5) . . . . ?
C5 N1 S1 C1 85.2(5) . . . . ?
O1 S1 C1 C2 -60.0(5) . . . . ?
O2 S1 C1 C2 169.0(5) . . . . ?
N1 S1 C1 C2 52.7(6) . . . . ?
S1 C1 C2 C3 -55.5(7) . . . . ?
C1 C2 C3 C4 58.8(7) . . . . ?
C1 C2 C3 S2 -176.7(5) . . . . ?
O4 S2 C3 C2 -166.9(5) . . . . ?
O3 S2 C3 C2 60.9(6) . . . . ?
F1 S2 C3 C2 -51.5(6) . . . . ?
O4 S2 C3 C4 -40.5(6) . . . . ?
O3 S2 C3 C4 -172.7(5) . . . . ?
F1 S2 C3 C4 74.9(5) . . . . ?
C5 N1 C4 C3 -81.7(6) . . . . ?
S1 N1 C4 C3 61.7(6) . . . . ?
C2 C3 C4 N1 -60.3(7) . . . . ?
S2 C3 C4 N1 175.0(4) . . . . ?
C4 N1 C5 C6 -91.0(6) . . . . ?
S1 N1 C5 C6 127.4(5) . . . . ?
N1 C5 C6 C7 -65.6(7) . . . . ?
C5 C6 C7 Cl1 176.0(5) . . . . ?
