Construction of SCO-fluorescence bifunctional cobalt(II) complexes with anthracene-decorated terpy ligands
Zhao, Yi-Ming; Chen, Duyong; Yi, Cheng; Zhou, Ren-He; Fu, Ming-Yang; Li, Jing; Zhang, Liyan; Cai, Rui; Meng, Yin-Shan; Liu, Tao; New Journal of Chemistry  (2025) –; doi:10.1039/D5NJ03386A

data_7064135
_publ_section_title
;
 Construction of SCO-fluorescence bifunctional cobalt(II) complexes with
 anthracene-decorated terpy ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03386A
_journal_year                    2025
_chemical_formula_moiety
'C62 H46 Co N6, 2(B F4), C4 H10 O, 1(H2 O1), 0.8(C H4 O)'
_chemical_formula_sum            'C66.8 H61.2 B2 Co F8 N6 O2.8'
_chemical_formula_weight         1225.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-12 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.836(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7679(14)
_cell_length_b                   23.610(3)
_cell_length_c                   20.903(2)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.21
_cell_volume                     6031.1(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62690
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.466
_diffrn_reflns_theta_min         1.666
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1686 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8246.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       plate
_exptl_crystal_F_000             2542
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     874
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0676
_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/[\s^2^(Fo^2^)+(0.1075P)^2^+6.4434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6659
_reflns_number_total             10926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03386a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6031.1(11)
_cod_original_formula_sum        'C66.80 H61.20 B2 Co F8 N6 O2.80'
_cod_database_code               7064135
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.965
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 B4-F13 = B4-F14 = B4-F15 = B4-F16
 1.42 with sigma of 0.02
 C1A-O5
 1.4 with sigma of 0.01
 O5-C1A
 1.39 with sigma of 0.005
 C69A-C68A \\sim C69B-C68B
 with sigma of 0.02
 O1-C68A \\sim O1-C68B
 with sigma of 0.02
 B4-F13 \\sim B4-F14 \\sim B4-F15 \\sim B4-F16
 with sigma of 0.02
 B3-F9 \\sim B3-F10 \\sim B3-F11 \\sim B3-F12
 with sigma of 0.02
 F9-F10 \\sim F10-F11 \\sim F11-F12 \\sim F12-F9 \\sim F10-F12 \\sim F9-F11
 with sigma of 0.04
 F12-F10 \\sim F12-F11 \\sim F11-F10
 with sigma of 0.02
 F15-B4 \\sim F14-B4 \\sim F10-B3 \\sim F11-B3 \\sim F12-B3 \\sim F16-B4 \\sim
F13-B4 \\sim F9-B3
 with sigma of 0.005
 F6B-B2B \\sim F6A-B2A \\sim F8B-B2B \\sim F8A-B2A \\sim F5A-B2A \\sim F5B-B2B
\\sim F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B4 \\sim F13 \\sim F14 \\sim F15 \\sim F16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F16 \\sim F12 \\sim F10 \\sim F14 \\sim F11 \\sim F15 \\sim F13 \\sim F9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C68A \\sim C68B \\sim C69A \\sim C69B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F15 \\sim F11 \\sim F14 \\sim F10 \\sim F13 \\sim F9 \\sim F12 \\sim F16:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C35A \\sim C35 \\sim C34A \\sim C34 \\sim C33A \\sim C33 \\sim C32A \\sim C31A
\\sim C32 \\sim C36A \\sim C36 \\sim C23 \\sim C23A \\sim C24A \\sim C29A \\sim
C30 \\sim C30A \\sim C24 \\sim C25A \\sim C29 \\sim C28A \\sim C28 \\sim C27A
\\sim C27 \\sim C26 \\sim C26A \\sim C25: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
B4 \\sim B3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
F11 \\sim F15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F16 \\sim F12 \\sim F10 \\sim F14 \\sim F11 \\sim F15 \\sim F9 \\sim F13:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
F10 \\sim F11 \\sim F14: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
B2B \\sim B2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F8B \\sim F8A \\sim F5A \\sim F5B \\sim F6A \\sim F6B \\sim F7A \\sim F7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F14 \\sim F10: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.004 within 1.7A
O5 \\sim C1A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(F6B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F5B)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B4) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F16)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F6B) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(B3) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F15) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(B3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C31) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B2A) \\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(B2B)
\\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F11) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 B4, F13, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B3, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23A)=Sof(C29A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(C31A)=1-FVAR(1)
 Sof(C23)=Sof(C29)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C30)=Sof(H30)=Sof(C32)=Sof(H32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(C31)=FVAR(1)
 Sof(C68B)=Sof(H68A)=Sof(H68B)=Sof(C69B)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(2)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C68A)=Sof(H68C)=Sof(H68D)=FVAR(2)
 Fixed Sof: F6B(0.25) F8B(0.25) F5B(0.25) B2B(0.25) F7B(0.25) B4(0.3) F13(0.3)
 F14(0.3) F15(0.3) F16(0.3) O3(0.7) H3C(0.7) H3D(0.7) O4(0.2) H4D(0.2) H4E(0.2)
 O2(0.1) H2A(0.1) H2B(0.1) O5(0.8) H5(0.8) C1A(0.8) H1AA(0.8) H1AB(0.8)
 H1AC(0.8) B3(0.2) F9(0.2) F10(0.2) F11(0.2) F12(0.2) F8A(0.25) F6A(0.25)
 B2A(0.25) F5A(0.25) F7A(0.25)
6.a Riding coordinates:
 C68B(H68A,H68B), O3(H3C,H3D), O4(H4D,H4E), O2(H2A,H2B)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C68A(H68C,H68D)
6.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C53(H53), C18(H18), C10(H10), C37(H37), C6(H6), C61(H61), C41(H41),
 C22(H22), C7(H7), C46(H46), C21(H21), C66(H66), C13(H13), C44(H44), C15(H15),
 C52(H52), C56(H56), C38(H38), C65(H65), C64(H64), C59(H59), C57(H57), C63(H63),
  C58(H58), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A),
 C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A)
6.d Fitted hexagon refined as free rotating group:
 C29(C24,C25,C26,C27,C28), C32(C33,C34,C35,C36,C31), C29A(C24A,C25A,C26A,C27A,
 C28A), C32A(C33A,C34A,C35A,C36A,C31A)
6.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C40(H40A,H40B,
 H40C), C4(H4A,H4B,H4C), C69B(H69A,H69B,H69C), C1A(H1AA,H1AB,H1AC), C69A(H69D,
 H69E,H69F)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              43808
_olex2_submission_special_instructions 'No special instructions were received'