#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:07:40 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003838.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_4003838
loop_
_publ_author_name
'Schkeryantz, Luke A.'
'Zheng, Jingfeng'
'McCulloch, William D.'
'Qin, Lei'
'Zhang, Songwei'
'Moore, Curtis E.'
'Wu, Yiying'
_publ_section_title
;
 Designing Potassium Battery Salts through a Solvent-in-Anion Concept for
 Concentrated Electrolytes and Mimicking Solvation Structures
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10423
_journal_page_last               10434
_journal_paper_doi               10.1021/acs.chemmater.0c02983
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         'C5 H9 F3 K N O4 S'
_chemical_formula_sum            'C5 H9 F3 K N O4 S'
_chemical_formula_weight         275.29
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                96.330(2)
_cell_angle_beta                 90.086(2)
_cell_angle_gamma                95.585(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3440(5)
_cell_length_b                   7.7957(5)
_cell_length_c                   9.1286(6)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      3.272
_cell_volume                     516.94(6)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15733
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.787
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0863 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.7811. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       Plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0221
_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)+(0.0151P)²+0.3212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2298
_reflns_number_total             2560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c02983_si_001.cif
_cod_data_source_block           Wu_LS_KDESA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4003834--4003838.cif.
;
_cod_database_code               4003838
_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   0.932
_shelx_estimated_absorpt_t_min   0.830
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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
K1 K 0.15865(3) 0.67796(4) 0.42387(3) 0.01525(8) Uani 1 1 d . . . . .
S1 S 0.64440(4) 0.52710(4) 0.31643(3) 0.01275(9) Uani 1 1 d . . . . .
F1 F 0.74430(13) 0.71941(12) 0.10563(10) 0.0306(2) Uani 1 1 d . . . . .
F2 F 0.93803(11) 0.54175(12) 0.15219(9) 0.0254(2) Uani 1 1 d . . . . .
F3 F 0.69155(12) 0.44770(13) 0.02888(9) 0.0286(2) Uani 1 1 d . . . . .
O3 O 0.46497(12) 0.58078(12) 0.29145(10) 0.01713(19) Uani 1 1 d . . . . .
O4 O 0.65518(12) 0.34387(12) 0.32206(10) 0.01727(19) Uani 1 1 d . . . . .
O1 O 0.72771(13) 1.02321(12) 0.69435(10) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.96563(12) 0.84951(13) 0.66072(10) 0.01734(19) Uani 1 1 d . . . . .
N1 N 0.76512(14) 0.63361(14) 0.43651(12) 0.0144(2) Uani 1 1 d . . . . .
C1 C 0.72512(17) 0.81190(16) 0.48503(14) 0.0157(2) Uani 1 1 d . . . . .
H1A H 0.593506 0.823147 0.469809 0.019 Uiso 1 1 calc R . . . .
H1B H 0.796690 0.893912 0.426602 0.019 Uiso 1 1 calc R . . . .
C2 C 0.77491(16) 0.85388(16) 0.64629(14) 0.0146(2) Uani 1 1 d . . . . .
H2 H 0.708469 0.767239 0.705179 0.017 Uiso 1 1 calc R . . . .
C3 C 0.6087(2) 1.03199(19) 0.81838(16) 0.0230(3) Uani 1 1 d . . . . .
H3A H 0.666781 0.987721 0.901393 0.034 Uiso 1 1 calc GR . . . .
H3B H 0.492978 0.961536 0.792425 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.584987 1.152728 0.846260 0.034 Uiso 1 1 calc GR . . . .
C4 C 1.02618(19) 0.8786(2) 0.81117(15) 0.0220(3) Uani 1 1 d . . . . .
H4A H 0.956042 0.796280 0.868409 0.033 Uiso 1 1 calc GR . . . .
H4B H 1.007496 0.997300 0.851431 0.033 Uiso 1 1 calc GR . . . .
H4C H 1.156498 0.862067 0.816752 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.75816(18) 0.55939(18) 0.14057(15) 0.0185(3) Uani 1 1 d . . . . .
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'
K K 0.2009 0.2494 '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
S1 K1 K1 65.653(10) 2_666 2_566 ?
F2 K1 K1 79.984(19) 1_455 2_566 ?
F2 K1 S1 131.74(2) 1_455 2_666 ?
O3 K1 K1 116.82(2) . 2_566 ?
O3 K1 S1 77.13(2) . 2_666 ?
O3 K1 F2 90.52(3) . 1_455 ?
O3 K1 O4 84.47(3) . 2_666 ?
O3 K1 O1 80.65(3) . 2_676 ?
O3 K1 O2 152.94(3) . 1_455 ?
O3 K1 N1 76.13(3) . 2_666 ?
O3 K1 N1 147.82(3) . 1_455 ?
O4 K1 K1 81.27(2) 2_666 2_566 ?
O4 K1 S1 24.23(2) 2_666 2_666 ?
O4 K1 F2 155.84(3) 2_666 1_455 ?
O4 K1 O1 111.06(3) 2_666 2_676 ?
O4 K1 O2 72.48(3) 2_666 1_455 ?
O4 K1 N1 116.74(3) 2_666 1_455 ?
O4 K1 N1 50.69(3) 2_666 2_666 ?
O1 K1 K1 160.25(2) 2_676 2_566 ?
O1 K1 S1 130.86(2) 2_676 2_666 ?
O1 K1 F2 91.29(3) 2_676 1_455 ?
O1 K1 O2 94.32(3) 2_676 1_455 ?
O1 K1 N1 151.45(3) 2_676 2_666 ?
O1 K1 N1 110.32(3) 2_676 1_455 ?
O2 K1 K1 74.22(2) 1_455 2_566 ?
O2 K1 S1 86.70(2) 1_455 2_666 ?
O2 K1 F2 116.29(3) 1_455 1_455 ?
O2 K1 N1 98.82(3) 1_455 2_666 ?
O2 K1 N1 58.72(3) 1_455 1_455 ?
N1 K1 K1 50.01(2) 1_455 2_566 ?
N1 K1 K1 48.14(2) 2_666 2_566 ?
N1 K1 S1 26.67(2) 2_666 2_666 ?
N1 K1 S1 111.79(2) 1_455 2_666 ?
N1 K1 F2 105.17(3) 2_666 1_455 ?
N1 K1 F2 59.98(3) 1_455 1_455 ?
N1 K1 N1 98.15(3) 1_455 2_666 ?
O3 S1 K1 135.82(4) . 2_666 ?
O3 S1 N1 117.74(6) . . ?
O3 S1 C5 102.01(6) . . ?
O4 S1 K1 50.61(4) . 2_666 ?
O4 S1 O3 116.69(6) . . ?
O4 S1 N1 110.57(6) . . ?
O4 S1 C5 101.18(6) . . ?
N1 S1 K1 60.61(4) . 2_666 ?
N1 S1 C5 106.15(6) . . ?
C5 S1 K1 121.34(4) . 2_666 ?
C5 F2 K1 122.41(7) . 1_655 ?
S1 O3 K1 144.33(6) . . ?
S1 O4 K1 105.16(5) . 2_666 ?
C2 O1 K1 126.84(7) . 2_676 ?
C2 O1 C3 114.34(10) . . ?
C3 O1 K1 118.82(8) . 2_676 ?
C2 O2 K1 118.82(7) . 1_655 ?
C2 O2 C4 112.30(10) . . ?
C4 O2 K1 125.16(7) . 1_655 ?
K1 N1 K1 81.85(3) 1_655 2_666 ?
S1 N1 K1 123.44(6) . 1_655 ?
S1 N1 K1 92.73(5) . 2_666 ?
C1 N1 K1 137.26(8) . 2_666 ?
C1 N1 K1 100.92(7) . 1_655 ?
C1 N1 S1 118.62(9) . . ?
K1 C1 H1A 159.8 1_655 . ?
K1 C1 H1B 70.6 1_655 . ?
N1 C1 K1 54.54(6) . 1_655 ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.90(10) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 K1 88.70(7) . 1_655 ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
O1 C2 C1 108.66(10) . . ?
O1 C2 H2 110.3 . . ?
O2 C2 O1 109.60(10) . . ?
O2 C2 C1 107.76(10) . . ?
O2 C2 H2 110.3 . . ?
C1 C2 H2 110.3 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F1 C5 S1 110.79(9) . . ?
F1 C5 F2 106.83(11) . . ?
F2 C5 S1 110.13(9) . . ?
F3 C5 S1 113.31(9) . . ?
F3 C5 F1 108.15(11) . . ?
F3 C5 F2 107.35(11) . . ?
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
K1 K1 3.8291(6) 2_566 ?
K1 S1 3.3975(4) 2_666 ?
K1 F2 2.9960(9) 1_455 ?
K1 O3 2.6896(9) . ?
K1 O4 2.7204(10) 2_666 ?
K1 O1 2.7326(10) 2_676 ?
K1 O2 2.8659(9) 1_455 ?
K1 N1 2.9635(11) 2_666 ?
K1 N1 2.8811(11) 1_455 ?
S1 O3 1.4461(9) . ?
S1 O4 1.4448(10) . ?
S1 N1 1.5265(11) . ?
S1 C5 1.8413(14) . ?
F1 C5 1.3344(16) . ?
F2 C5 1.3465(15) . ?
F3 C5 1.3255(16) . ?
O1 C2 1.4202(15) . ?
O1 C3 1.4309(16) . ?
O2 C2 1.4106(15) . ?
O2 C4 1.4301(16) . ?
N1 C1 1.4692(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5089(18) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
