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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/15/1551530.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_1551530
loop_
_publ_author_name
'TOYAMA, Mari'
'YAMAMOTO, Yu'
_publ_section_title
;
 Crystal Structure of
 cis-Bis(2,2′-bipyridyl)bis(trifluoromethanesulfonato)cobalt(II)
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              21
_journal_paper_doi               10.2116/xraystruct.35.21
_journal_volume                  35
_journal_year                    2019
_chemical_formula_moiety         'C22 H16 Co F6 N4 O6 S2'
_chemical_formula_sum            'C22 H16 Co F6 N4 O6 S2'
_chemical_formula_weight         669.44
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.6670(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.90587(16)
_cell_length_b                   14.2978(2)
_cell_length_c                   18.6626(3)
_cell_measurement_reflns_used    4245
_cell_measurement_temperature    173
_cell_measurement_theta_max      74.55
_cell_measurement_theta_min      4.84
_cell_volume                     2588.61(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.194
_diffrn_reflns_theta_min         4.839
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.548
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0635P)²+1.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2261
_reflns_number_total             2377
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            35_21_1.txt
_cod_data_source_block           cis-Co(OTf)2(bpy)2
_cod_database_code               1551530
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
Co1 Co 1.0000 0.33570(3) 0.2500 0.01901(16) Uani 1 2 d S T P
S1 S 1.20279(5) 0.49244(4) 0.35859(3) 0.02490(17) Uani 1 1 d . . .
F1 F 1.4145(2) 0.38258(15) 0.36630(16) 0.0865(8) Uani 1 1 d . . .
F2 F 1.42829(18) 0.51103(17) 0.30802(12) 0.0700(6) Uani 1 1 d . . .
F3 F 1.4597(2) 0.51063(17) 0.42384(12) 0.0754(7) Uani 1 1 d . . .
O1 O 1.14249(16) 0.44581(11) 0.29034(9) 0.0293(4) Uani 1 1 d . . .
O2 O 1.1889(2) 0.59209(12) 0.35503(11) 0.0412(4) Uani 1 1 d . . .
O3 O 1.1764(2) 0.44855(14) 0.42349(10) 0.0449(5) Uani 1 1 d . . .
N1 N 1.07113(19) 0.32779(11) 0.15132(11) 0.0224(4) Uani 1 1 d . . .
N2 N 0.86627(18) 0.23646(12) 0.19071(11) 0.0236(4) Uani 1 1 d . . .
C1 C 0.9983(2) 0.27144(14) 0.09983(12) 0.0235(4) Uani 1 1 d . . .
C2 C 1.0277(3) 0.26545(16) 0.03028(13) 0.0318(5) Uani 1 1 d . . .
H2 H 0.9773 0.2238 -0.0049 0.038 Uiso 1 1 calc R U .
C3 C 1.1309(3) 0.32052(18) 0.01274(15) 0.0362(6) Uani 1 1 d . . .
H3 H 1.1499 0.3188 -0.0351 0.043 Uiso 1 1 calc R U .
C4 C 1.2062(2) 0.37812(18) 0.06549(15) 0.0355(6) Uani 1 1 d . . .
H4 H 1.2781 0.4163 0.0548 0.043 Uiso 1 1 calc R U .
C5 C 1.1744(2) 0.37889(16) 0.13445(14) 0.0293(5) Uani 1 1 d . . .
H5 H 1.2276 0.4171 0.1713 0.035 Uiso 1 1 calc R U .
C6 C 0.7946(3) 0.16088(15) 0.07546(15) 0.0326(6) Uani 1 1 d . . .
H6 H 0.8078 0.1498 0.0272 0.039 Uiso 1 1 calc R U .
C7 C 0.8824(2) 0.22026(14) 0.12182(13) 0.0250(5) Uani 1 1 d . . .
C8 C 0.6881(3) 0.11813(16) 0.10007(15) 0.0373(6) Uani 1 1 d . . .
H8 H 0.6264 0.0780 0.0686 0.045 Uiso 1 1 calc R U .
C9 C 0.6715(3) 0.13407(17) 0.17094(16) 0.0392(6) Uani 1 1 d . . .
H9 H 0.5991 0.1048 0.1891 0.047 Uiso 1 1 calc R U .
C10 C 0.7629(2) 0.19356(16) 0.21452(14) 0.0321(5) Uani 1 1 d . . .
H10 H 0.7522 0.2046 0.2633 0.038 Uiso 1 1 calc R U .
C11 C 1.3857(3) 0.4733(2) 0.36390(17) 0.0439(7) 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Co Co -2.3653 3.6143
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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
N2 Co1 N2 94.87(10) . 2_755
N2 Co1 N1 97.93(7) . 2_755
N2 Co1 N1 77.84(7) 2_755 2_755
N2 Co1 N1 77.84(7) . .
N2 Co1 N1 97.93(7) 2_755 .
N1 Co1 N1 173.84(9) 2_755 .
N2 Co1 O1 90.62(7) . 2_755
N2 Co1 O1 168.96(7) 2_755 2_755
N1 Co1 O1 91.93(7) 2_755 2_755
N1 Co1 O1 92.59(6) . 2_755
N2 Co1 O1 168.96(7) . .
N2 Co1 O1 90.62(7) 2_755 .
N1 Co1 O1 92.59(6) 2_755 .
N1 Co1 O1 91.92(7) . .
O1 Co1 O1 85.65(9) 2_755 .
O2 S1 O3 116.26(12) . .
O2 S1 O1 113.38(11) . .
O3 S1 O1 115.21(10) . .
O2 S1 C11 103.80(12) . .
O3 S1 C11 103.79(13) . .
O1 S1 C11 101.96(12) . .
S1 O1 Co1 140.15(10) . .
C5 N1 C1 118.7(2) . .
C5 N1 Co1 125.51(16) . .
C1 N1 Co1 115.54(15) . .
C10 N2 C7 118.84(19) . .
C10 N2 Co1 125.20(17) . .
C7 N2 Co1 115.83(14) . .
N1 C1 C2 121.4(2) . .
N1 C1 C7 115.4(2) . .
C2 C1 C7 123.1(2) . .
C3 C2 C1 119.4(2) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 119.3(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 118.4(2) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 122.7(2) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C8 C6 C7 119.4(3) . .
C8 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
N2 C7 C6 121.4(2) . .
N2 C7 C1 115.20(18) . .
C6 C7 C1 123.4(2) . .
C6 C8 C9 119.5(2) . .
C6 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 118.3(2) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
N2 C10 C9 122.6(2) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
F2 C11 F3 107.1(2) . .
F2 C11 F1 109.1(3) . .
F3 C11 F1 106.8(3) . .
F2 C11 S1 111.75(19) . .
F3 C11 S1 111.2(2) . .
F1 C11 S1 110.79(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.0976(18) .
Co1 N2 2.0976(18) 2_755
Co1 N1 2.1037(19) 2_755
Co1 N1 2.1038(19) .
Co1 O1 2.1466(15) 2_755
Co1 O1 2.1466(15) .
S1 O2 1.4316(18) .
S1 O3 1.4344(18) .
S1 O1 1.4546(16) .
S1 C11 1.816(3) .
F1 C11 1.326(4) .
F2 C11 1.317(4) .
F3 C11 1.320(3) .
N1 C5 1.345(3) .
N1 C1 1.346(3) .
N2 C10 1.344(3) .
N2 C7 1.347(3) .
C1 C2 1.389(3) .
C1 C7 1.488(3) .
C2 C3 1.381(4) .
C2 H2 0.9500 .
C3 C4 1.381(4) .
C3 H3 0.9500 .
C4 C5 1.386(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C8 1.376(4) .
C6 C7 1.386(3) .
C6 H6 0.9500 .
C8 C9 1.384(4) .
C8 H8 0.9500 .
C9 C10 1.381(3) .
C9 H9 0.9500 .
C10 H10 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
O2 S1 O1 Co1 -127.57(16)
O3 S1 O1 Co1 9.8(2)
C11 S1 O1 Co1 121.50(17)
C5 N1 C1 C2 -0.1(3)
Co1 N1 C1 C2 174.99(15)
C5 N1 C1 C7 -177.61(18)
Co1 N1 C1 C7 -2.5(2)
N1 C1 C2 C3 -2.0(3)
C7 C1 C2 C3 175.3(2)
C1 C2 C3 C4 2.3(3)
C2 C3 C4 C5 -0.4(3)
C1 N1 C5 C4 2.0(3)
Co1 N1 C5 C4 -172.53(17)
C3 C4 C5 N1 -1.8(3)
C10 N2 C7 C6 0.2(3)
Co1 N2 C7 C6 -175.74(16)
C10 N2 C7 C1 179.34(19)
Co1 N2 C7 C1 3.4(2)
C8 C6 C7 N2 0.5(3)
C8 C6 C7 C1 -178.5(2)
N1 C1 C7 N2 -0.6(3)
C2 C1 C7 N2 -178.03(18)
N1 C1 C7 C6 178.54(18)
C2 C1 C7 C6 1.1(3)
C7 C6 C8 C9 -0.9(3)
C6 C8 C9 C10 0.5(4)
C7 N2 C10 C9 -0.6(3)
Co1 N2 C10 C9 174.93(18)
C8 C9 C10 N2 0.2(4)
O2 S1 C11 F2 -57.1(2)
O3 S1 C11 F2 -179.1(2)
O1 S1 C11 F2 60.9(2)
O2 S1 C11 F3 62.5(2)
O3 S1 C11 F3 -59.5(2)
O1 S1 C11 F3 -179.5(2)
O2 S1 C11 F1 -178.9(2)
O3 S1 C11 F1 59.1(3)
O1 S1 C11 F1 -60.9(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302928
