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_7064139
_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         '2(Br), C62 H46 Co N6, 3(C3 H7 N O)'
_chemical_formula_sum            'C71 H67 Br2 Co N9 O3'
_chemical_formula_weight         1313.08
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-10 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.221(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6794(13)
_cell_length_b                   25.824(2)
_cell_length_c                   18.3028(18)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      25.284
_cell_measurement_theta_min      2.365
_cell_volume                     6455.4(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0654
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            96729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.931
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1570 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.6244.
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    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         11810
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0717P)^2^+2.9764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8368
_reflns_number_total             11810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03386a2.cif
_cod_data_source_block           1_CCDC4
_cod_database_code               7064139
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.860
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N8A-O2A
 2.2 with sigma of 0.02
 C6A-C4A
 2.4 with sigma of 0.02
 N8A-C6A = N8A-C4A
 1.4 with sigma of 0.02
 C5A-N8A
 1.4 with sigma of 0.02
 C4A-C5A = C5A-C6A
 2.4 with sigma of 0.02
 N4A-C26A = N4-C26 = N4A-C21 = N4-C21 = C22A-C21 = C22-C21 = C23-C22 = C23A-
 C22A = C25A-C23A = C25-C23 = C26-C25 = C26A-C25A = C24A-C23A = C24-C23
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Co1 \\sim N4 \\sim N4A \\sim C21 \\sim C22 \\sim C22A \\sim C23 \\sim C23A
\\sim C24 \\sim C24A \\sim C25 \\sim C25A \\sim C26 \\sim C26A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim O2A \\sim N8 \\sim N8A \\sim C4 \\sim C4A \\sim C5 \\sim C5A \\sim C6
\\sim C6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(Br3) = Uanis(Br4)
Uanis(Br1) = Uanis(Br2)
4. Others
 Sof(N4A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24d)=Sof(H24e)=
 Sof(H24f)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(N4)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
 Sof(Br2)=Sof(O2A)=Sof(N8A)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=Sof(C5A)=
 Sof(H5Aa)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=1-FVAR(2)
 Sof(Br1)=Sof(O2)=Sof(N8)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(H5c)=
 Sof(C6)=Sof(H6a)=Sof(H6b)=Sof(H6c)=FVAR(2)
 Sof(Br4)=1-FVAR(3)
 Sof(Br3)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C17(H17), C19(H19), C22(H22), C22A(H22A),
 C25(H25), C25A(H25A), C26(H26), C26A(H26A), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C45(H45), C48(H48), C50(H50), C53(H53), C56(H56), C57(H57), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70),
  C1(H1), C4(H4), C5A(H5Aa), C7(H7)
5.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C24(H24a,H24b,H24c), C24A(H24d,H24e,H24f), C44(H44a,H44b,
 H44c), C55(H55a,H55b,H55c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4A(H4Aa,H4Ab,
 H4Ac), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C6A(H6Aa,H6Ab,H6Ac), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c)
;
_shelx_res_checksum              42788
_olex2_submission_special_instructions 'No special instructions were received'