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_7064137
_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, C4 H10 O, 2(B F4), 0.8(C H4 O), H2 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             2025-11-12
_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                 107.302(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.022(7)
_cell_length_b                   24.317(13)
_cell_length_c                   20.685(11)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    270.0
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.22
_cell_volume                     6254(6)
_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      270.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0874
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.638
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1965 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.7900.
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    1.301
_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         0.345
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     863
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0645P)^2^+4.0472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5696
_reflns_number_total             8972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03386a2.cif
_cod_data_source_block           1_CCDC2
_cod_original_formula_sum        'C66.80 H61.20 B2 Co F8 N6 O2.80'
_cod_database_code               7064137
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.966
_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
 C1-O5
 1.4 with sigma of 0.002
 C3B-C2B
 1.42 with sigma of 0.02
 O6-C7
 1.4 with sigma of 0.01
 F12-B3 = F10-B3
 1.3 with sigma of 0.002
 F9-B3 = F11-B3
 1.3 with sigma of 0.002
 F9-B3 = B3-F11
 1.3 with sigma of 0.02
 F9-B3 = B3-F10
 1.3 with sigma of 0.02
 F9-B3 = B3-F12
 1.3 with sigma of 0.02
 F10-B3 = B3-F11
 1.3 with sigma of 0.02
 F11-B3 = B3-F12
 1.3 with sigma of 0.02
 F11-B3 = B3-F9
 1.3 with sigma of 0.02
 F12-B3 = B3-F9
 1.3 with sigma of 0.02
 B4-F13 = B4-F14 = B4-F15 = B4-F16
 1.42 with sigma of 0.02
 F9-F11
 2.123 with sigma of 0.04
 F9-F10
 2.123 with sigma of 0.04
 F9-F12
 2.252 with sigma of 0.04
 F10-F11
 1.838 with sigma of 0.04
 F11-F12
 1.838 with sigma of 0.04
 F11-F9
 1.838 with sigma of 0.04
 F12-F9
 2.511 with sigma of 0.04
 C3B-C2B \\sim C3A-C2A
 with sigma of 0.02
 O1-C3B \\sim O1-C3A
 with sigma of 0.02
 B4-F13 \\sim B4-F14 \\sim B4-F15 \\sim B4-F16
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F16 \\sim F16-F13 \\sim F14-F16 \\sim F13-F15
 with sigma of 0.04
 F5B-B2B \\sim F5A-B2A \\sim F8B-B2B \\sim F8A-B2A \\sim F7B-B2B \\sim F7A-B2A
\\sim F6B-B2B \\sim F6A-B2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3B \\sim C2B \\sim C3A \\sim C2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
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
F12 \\sim F14 \\sim F9 \\sim F11 \\sim F13 \\sim F10 \\sim F15 \\sim F16:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36B \\sim C23B \\sim C24B \\sim C35B \\sim C29B \\sim C31B \\sim C25B \\sim
C30B \\sim C34B \\sim C28B \\sim C27B \\sim C26B \\sim C33B \\sim C32B \\sim
C36A \\sim C23A \\sim C24A \\sim C35A \\sim C29A \\sim C31A \\sim C25A \\sim
C30A \\sim C34A \\sim C28A \\sim C27A \\sim C26A \\sim C33A \\sim C32A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F5B \\sim F5A \\sim F7B \\sim F7A \\sim F8B \\sim F8A \\sim F6B \\sim F6A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
B2B \\sim B2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B3) \\sim Ueq, Uanis(B4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B2A) \\sim Ueq, Uanis(B2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
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
5. Others
 Sof(C36B)=Sof(C23B)=Sof(C24B)=Sof(C35B)=Sof(H35B)=Sof(C29B)=Sof(C31B)=
 Sof(C25B)=Sof(H25B)=Sof(C30B)=Sof(H30B)=Sof(C34B)=Sof(H34B)=Sof(C28B)=
 Sof(H28B)=Sof(C27B)=Sof(H27B)=Sof(C26B)=Sof(H26B)=Sof(C33B)=Sof(H33B)=
 Sof(C32B)=Sof(H32B)=1-FVAR(1)
 Sof(C36A)=Sof(C23A)=Sof(C24A)=Sof(C35A)=Sof(H35A)=Sof(C29A)=Sof(C31A)=
 Sof(C25A)=Sof(H25A)=Sof(C30A)=Sof(H30A)=Sof(C34A)=Sof(H34A)=Sof(C28A)=
 Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=Sof(C33A)=Sof(H33A)=
 Sof(C32A)=Sof(H32A)=FVAR(1)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=1-FVAR(2)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(2)
 Fixed Sof: F12(0.25) F11(0.25) F9(0.25) F10(0.25) B3(0.25) F5B(0.25)
 F7B(0.25) F6B(0.25) B2B(0.25) F8B(0.25) O5(0.5) H5(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) O2(0.4) H2A(0.4) H2B(0.4) B4(0.25) F13(0.25) F14(0.25)
 F15(0.25) F16(0.25) O4(0.35) H4C(0.35) H4D(0.35) O3(0.25) H3A(0.25) H3B(0.25)
 B2A(0.25) F5A(0.25) F7A(0.25) F6A(0.25) F8A(0.25) O6(0.3) H6(0.3) C7(0.3)
 H7A(0.3) H7B(0.3) H7C(0.3)
6.a Riding coordinates:
 C3B(H3BA,H3BB), O5(H5), O2(H2A,H2B), O4(H4C,H4D), O3(H3A,H3B), C2A(H2AA,H2AB,
 H2AC), O6(H6), C7(H7A,H7B,H7C)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3A(H3AA,H3AB)
6.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C18(H18), C44(H44), C49(H49), C53(H53), C3(H3), C41(H41), C2(H2),
 C10(H10), C37(H37), C61(H61), C22(H22), C52(H52), C21(H21), C66(H66), C65(H65),
  C38(H38), C35B(H35B), C63(H63), C59(H59), C56(H56), C64(H64), C58(H58),
 C25B(H25B), C57(H57), C30B(H30B), C34B(H34B), C28B(H28B), C27B(H27B),
 C26B(H26B), C33B(H33B), C32B(H32B), C35A(H35A), C25A(H25A), C30A(H30A),
 C34A(H34A), C28A(H28A), C27A(H27A), C26A(H26A), C33A(H33A), C32A(H32A)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C51(H51A,H51B,H51C), C40(H40A,H40B,
 H40C), C5(H5A,H5B,H5C), C2B(H2BA,H2BB,H2BC), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              23724
_olex2_submission_special_instructions 'No special instructions were received'