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_7064138
_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(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C62 H47 Cl2 Co N6 O8.5'
_chemical_formula_weight         1141.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.278(2)
_cell_angle_beta                 92.025(2)
_cell_angle_gamma                103.936(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3703(7)
_cell_length_b                   13.2314(8)
_cell_length_c                   21.1114(13)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.16
_cell_volume                     2697.0(3)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         1.652
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.9238.
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    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0356P)^2^+1.9763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10680
_reflns_number_total             12428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03386a2.cif
_cod_data_source_block           1_CCDC3
_cod_original_formula_sum        'C62 H47 Cl2 Co N6 O8.50'
_cod_database_code               7064138
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.953
_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, All O(H,H) groups
2. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C41(H41), C44(H44), C2(H2), C39(H39), C1(H1), C48(H48), C10(H10),
 C36(H36), C54(H54), C58(H58), C61(H61), C60(H60), C47(H47), C25(H25), C20(H20),
  C56(H56), C30(H30), C59(H59), C13(H13), C52(H52), C33(H33), C8(H8), C17(H17),
 C32(H32), C51(H51), C29(H29), C53(H53), C28(H28), C16(H16), C27(H27), C22(H22),
  C23(H23), C21(H21)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              97644
_olex2_submission_special_instructions 'No special instructions were received'