#------------------------------------------------------------------------------
#$Date: 2023-08-31 00:56:20 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132065.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_7132065
loop_
_publ_author_name
'Zhang, Yu'
'Xia, Ziwei'
'Sheng, Liangjun'
'Tang, Hao'
'Luo, Xufeng'
'Li, Xing'
'Xiao, Xunwen'
_publ_section_title
;
 3D Tetrathiafulvalene-Based Metal−Organic Framework with
 Intramolecular Charge Transfer for Efficient Near-infrared Photothermal
 Conversion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03165A
_journal_year                    2023
_chemical_formula_moiety         'C58 H36 Co N2 O10 S4'
_chemical_formula_sum            'C58 H36 Co N2 O10 S4'
_chemical_formula_weight         1108.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2022-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-08 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.279(15)
_cell_angle_beta                 92.801(16)
_cell_angle_gamma                94.733(18)
_cell_formula_units_Z            1
_cell_length_a                   5.4742(16)
_cell_length_b                   15.112(4)
_cell_length_c                   16.269(4)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.59
_cell_volume                     1283.9(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1613
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29387
_diffrn_reflns_theta_full        24.9941
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.4332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             570.1090
_refine_diff_density_max         1.3920
_refine_diff_density_min         -0.9839
_refine_diff_density_rms         0.2110
_refine_ls_d_res_high            0.8411
_refine_ls_d_res_low             9.3387
_refine_ls_goodness_of_fit_ref   1.0608
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0608
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2406
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2706
_reflns_number_total             4536
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc03165a2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        1283.8(6)
_cod_database_code               7132065
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.0000(5)
 -0.0000(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O005(H00a,H00b)
3.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00F(H00F), C00C(H00C), C00Y(H00Y), C010(H010),
 C00X(H00X), C00P(H00P), C00T(H00T), C00U(H00U), C00K(H00K), C00D(H00D),
 C00Q(H00Q), C00S(H00S), C00V(H00V)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co01 Co 0.0 0.5 1.0 0.0266(4) Uani 1.000000 2 S T P
S002 S 0.7698(4) 0.07559(13) 0.59711(10) 0.0595(6) Uani 1.000000 1 . . .
S003 S 0.8631(4) 0.08616(13) 0.42433(10) 0.0608(6) Uani 1.000000 1 . . .
O004 O 0.1830(7) 0.4333(2) 0.8901(2) 0.0287(9) Uani 1.000000 1 . . .
O005 O 0.3211(7) 0.5023(3) 1.0740(2) 0.0382(10) Uani 1.000000 1 . . .
O006 O -0.0813(8) 0.4428(3) 0.7853(2) 0.0450(11) Uani 1.000000 1 . . .
N007 N 0.1049(9) 0.6356(3) 0.9846(3) 0.0337(12) Uani 1.000000 1 . . .
C008 C 0.1032(11) 0.4123(4) 0.8114(4) 0.0290(13) Uani 1.000000 1 . . .
C009 C 0.2837(12) 0.8150(4) 0.9869(4) 0.0363(15) Uani 1.000000 1 . . .
C00A C 0.2349(11) 0.3442(4) 0.7480(3) 0.0309(14) Uani 1.000000 1 . . .
C00B C 0.5522(12) 0.9577(4) 1.0649(4) 0.0372(15) Uani 1.000000 1 . . .
C00C C 0.4236(12) 0.3002(4) 0.7726(4) 0.0413(16) Uani 1.000000 1 . . .
C00D C 0.3889(13) 1.0815(4) 0.8666(4) 0.0455(17) Uani 1.000000 1 . . .
C00E C 0.3901(12) 0.9104(4) 0.9942(4) 0.0366(15) Uani 1.000000 1 . . .
C00F C 0.5485(12) 0.2402(4) 0.7131(4) 0.0418(16) Uani 1.000000 1 . . .
C00G C 0.3334(12) 0.9524(4) 0.9289(4) 0.0404(16) Uani 1.000000 1 . . .
C00H C 0.4864(13) 0.2209(4) 0.6256(4) 0.0417(16) Uani 1.000000 1 . . .
O00I O 0.2884(14) 0.4793(5) 0.3244(4) 0.105(2) Uani 1.000000 1 . . .
C00J C 0.6740(13) 0.1660(4) 0.4826(4) 0.0450(17) Uani 1.000000 1 . . .
C00K C 0.3812(13) 0.7390(4) 0.9389(5) 0.054(2) Uani 1.000000 1 . . .
C00L C 0.5880(13) 0.2279(5) 0.4341(4) 0.0470(17) Uani 1.000000 1 . . .
C00M C 0.1637(13) 0.3215(5) 0.6608(4) 0.0523(19) Uani 1.000000 1 . . .
C00N C 0.2869(14) 0.2614(5) 0.6011(4) 0.056(2) Uani 1.000000 1 . . .
C00O C 0.6301(13) 0.1620(4) 0.5628(4) 0.0439(17) Uani 1.000000 1 . . .
C00P C 0.2876(13) 0.6525(4) 0.9398(4) 0.054(2) Uani 1.000000 1 . . .
C00Q C 0.1612(14) 0.9085(4) 0.8584(4) 0.055(2) Uani 1.000000 1 . . .
C00R C 0.9252(13) 0.0331(4) 0.5050(4) 0.0460(17) Uani 1.000000 1 . . .
C00S C 0.2262(15) 1.0368(5) 0.8002(4) 0.060(2) Uani 1.000000 1 . . .
C00T C 0.0020(14) 0.7093(4) 1.0273(5) 0.065(2) Uani 1.000000 1 . . .
C00U C 0.0876(15) 0.7985(5) 1.0308(6) 0.073(3) Uani 1.000000 1 . . .
C00V C 0.1076(16) 0.9500(5) 0.7960(4) 0.065(2) Uani 1.000000 1 . . .
O00W O 0.2398(18) 0.3594(5) 0.2096(5) 0.144(3) Uani 1.000000 1 . . .
C00X C 0.4770(16) 0.1892(6) 0.3517(5) 0.069(2) Uani 1.000000 1 . . .
C00Y C 0.6184(18) 0.3226(5) 0.4658(5) 0.078(3) Uani 1.000000 1 . . .
C00Z C 0.4162(17) 0.3383(6) 0.3374(5) 0.073(3) Uani 1.000000 1 . . .
C010 C 0.3933(17) 0.2439(7) 0.3047(5) 0.080(3) Uani 1.000000 1 . . .
C011 C 0.531(2) 0.3782(6) 0.4176(5) 0.096(4) Uani 1.000000 1 . . .
C012 C 0.306(2) 0.3949(7) 0.2844(5) 0.093(3) Uani 1.000000 1 . . .
H00M H 0.0306(13) 0.3474(5) 0.6424(4) 0.063(2) Uiso 1.000000 1 R . .
H00N H 0.2355(14) 0.2476(5) 0.5432(4) 0.068(2) Uiso 1.000000 1 R . .
H00F H 0.6766(12) 0.2121(4) 0.7318(4) 0.0502(19) Uiso 1.000000 1 R . .
H00C H 0.4680(12) 0.3111(4) 0.8308(4) 0.0496(19) Uiso 1.000000 1 R . .
H00Y H 0.6976(18) 0.3500(5) 0.5200(5) 0.093(3) Uiso 1.000000 1 R . .
H010 H 0.3196(17) 0.2167(7) 0.2497(5) 0.096(3) Uiso 1.000000 1 R . .
H00X H 0.4595(16) 0.1252(6) 0.3283(5) 0.083(3) Uiso 1.000000 1 R . .
H00P H 0.3583(13) 0.6020(4) 0.9064(4) 0.065(2) Uiso 1.000000 1 R . .
H00T H -0.1357(14) 0.7003(4) 1.0564(5) 0.078(3) Uiso 1.000000 1 R . .
H00U H 0.0112(15) 0.8479(5) 1.0634(6) 0.088(3) Uiso 1.000000 1 R . .
H00K H 0.5108(13) 0.7458(4) 0.9056(5) 0.064(2) Uiso 1.000000 1 R . .
H00a H 0.2918(17) 0.514(3) 1.1266(4) 0.0573(16) Uiso 1.000000 1 GR . .
H00b H 0.420(3) 0.548(2) 1.072(2) 0.0573(16) Uiso 1.000000 1 GR . .
H00D H 0.4652(13) 1.1393(4) 0.8681(4) 0.055(2) Uiso 1.000000 1 R . .
H00Q H 0.0832(14) 0.8503(4) 0.8545(4) 0.065(2) Uiso 1.000000 1 R . .
H00S H 0.1924(15) 1.0640(5) 0.7568(4) 0.072(2) Uiso 1.000000 1 R . .
H00V H -0.0079(16) 0.9205(5) 0.7507(4) 0.078(3) Uiso 1.000000 1 R . .
H011 H 0.591(14) 0.448(6) 0.438(5) 0.09(3) Uiso 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O004 Co01 O004 180.0 2_567 . ?
O005 Co01 O004 92.20(14) . 2_567 ?
O005 Co01 O004 92.20(14) 2_567 . ?
O005 Co01 O004 87.80(14) . . ?
O005 Co01 O004 87.80(14) 2_567 2_567 ?
O005 Co01 O005 180.0 2_567 . ?
N007 Co01 O004 88.18(15) 2_567 . ?
N007 Co01 O004 91.82(15) 2_567 2_567 ?
N007 Co01 O004 88.18(15) . 2_567 ?
N007 Co01 O004 91.82(15) . . ?
N007 Co01 O005 87.21(17) . 2_567 ?
N007 Co01 O005 92.79(17) 2_567 2_567 ?
N007 Co01 O005 87.21(17) 2_567 . ?
N007 Co01 O005 92.79(17) . . ?
N007 Co01 N007 180.0 2_567 . ?
C00R S002 C00O 96.9(3) . . ?
C00R S003 C00J 96.7(3) . . ?
C008 O004 Co01 127.8(4) . . ?
C00P N007 Co01 123.3(4) . . ?
C00T N007 Co01 121.1(4) . . ?
C00T N007 C00P 115.2(5) . . ?
O006 C008 O004 123.8(5) . . ?
C00A C008 O004 117.4(5) . . ?
C00A C008 O006 118.8(5) . . ?
C00K C009 C00E 122.2(6) . . ?
C00U C009 C00E 121.6(5) . . ?
C00U C009 C00K 116.2(6) . . ?
C00C C00A C008 122.4(5) . . ?
C00M C00A C008 120.2(5) . . ?
C00M C00A C00C 117.4(5) . . ?
C00E C00B C00D 122.2(5) . 2_677 ?
C00G C00B C00D 117.3(6) 2_677 2_677 ?
C00G C00B C00E 120.5(5) 2_677 . ?
C00F C00C C00A 121.6(6) . . ?
C00S C00D C00B 121.8(6) . 2_677 ?
C00B C00E C009 119.4(5) . . ?
C00G C00E C009 120.2(5) . . ?
C00G C00E C00B 120.4(5) . . ?
C00H C00F C00C 121.2(6) . . ?
C00E C00G C00B 119.1(6) . 2_677 ?
C00Q C00G C00B 118.8(6) . 2_677 ?
C00Q C00G C00E 122.0(5) . . ?
C00N C00H C00F 117.1(6) . . ?
C00O C00H C00F 120.7(6) . . ?
C00O C00H C00N 122.2(6) . . ?
C00L C00J S003 112.6(4) . . ?
C00O C00J S003 117.1(5) . . ?
C00O C00J C00L 130.4(6) . . ?
C00P C00K C009 119.8(6) . . ?
C00X C00L C00J 118.9(6) . . ?
C00Y C00L C00J 122.8(6) . . ?
C00Y C00L C00X 118.2(7) . . ?
C00N C00M C00A 121.1(6) . . ?
C00M C00N C00H 121.4(6) . . ?
C00H C00O S002 115.6(4) . . ?
C00J C00O S002 115.9(5) . . ?
C00J C00O C00H 128.5(6) . . ?
C00K C00P N007 124.7(6) . . ?
C00V C00Q C00G 121.4(6) . . ?
S003 C00R S002 113.4(3) . . ?
C00R C00R S002 124.5(6) 2_756 . ?
C00R C00R S003 122.1(6) 2_756 . ?
C00V C00S C00D 120.6(7) . . ?
C00U C00T N007 123.5(6) . . ?
C00T C00U C009 120.4(6) . . ?
C00S C00V C00Q 120.0(7) . . ?
C010 C00X C00L 120.9(8) . . ?
C011 C00Y C00L 120.6(7) . . ?
C011 C00Z C010 119.3(7) . . ?
C012 C00Z C010 118.5(8) . . ?
C012 C00Z C011 122.2(8) . . ?
C00Z C010 C00X 120.9(8) . . ?
C00Z C011 C00Y 120.1(8) . . ?
O00W C012 O00I 124.4(8) . . ?
C00Z C012 O00I 115.4(7) . . ?
C00Z C012 O00W 120.2(8) . . ?
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
Co01 O004 2.132(3) 2_567 ?
Co01 O004 2.132(3) . ?
Co01 O005 2.073(4) 2_567 ?
Co01 O005 2.073(4) . ?
Co01 N007 2.167(4) . ?
Co01 N007 2.167(4) 2_567 ?
S002 C00O 1.769(6) . ?
S002 C00R 1.749(6) . ?
S003 C00J 1.757(6) . ?
S003 C00R 1.753(6) . ?
O004 C008 1.275(6) . ?
O006 C008 1.249(7) . ?
N007 C00P 1.315(7) . ?
N007 C00T 1.322(8) . ?
C008 C00A 1.497(8) . ?
C009 C00E 1.480(8) . ?
C009 C00K 1.361(8) . ?
C009 C00U 1.362(9) . ?
C00A C00C 1.376(9) . ?
C00A C00M 1.391(8) . ?
C00B C00D 1.437(8) 2_677 ?
C00B C00E 1.398(8) . ?
C00B C00G 1.423(8) 2_677 ?
C00C C00F 1.379(8) . ?
C00D C00S 1.347(9) . ?
C00E C00G 1.417(8) . ?
C00F C00H 1.390(8) . ?
C00G C00Q 1.417(9) . ?
C00H C00N 1.389(9) . ?
C00H C00O 1.463(8) . ?
O00I C012 1.273(10) . ?
C00J C00L 1.473(9) . ?
C00J C00O 1.355(8) . ?
C00K C00P 1.369(9) . ?
C00L C00X 1.388(9) . ?
C00L C00Y 1.372(10) . ?
C00M C00N 1.375(9) . ?
C00Q C00V 1.366(9) . ?
C00R C00R 1.324(12) 2_756 ?
C00S C00V 1.397(9) . ?
C00T C00U 1.375(9) . ?
O00W C012 1.209(10) . ?
C00X C010 1.364(11) . ?
C00Y C011 1.396(11) . ?
C00Z C010 1.367(11) . ?
C00Z C011 1.371(12) . ?
C00Z C012 1.512(11) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0000(5)
2 -0.0000(5)
