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_7064140
_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                105.657(3)
_cell_angle_beta                 91.317(4)
_cell_angle_gamma                104.218(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4506(13)
_cell_length_b                   13.3583(16)
_cell_length_c                   21.424(3)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.19
_cell_volume                     2778.9(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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.640
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1427 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.8660.
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    1.365
_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         0.925
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+2.1064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7074
_reflns_number_total             9809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03386a2.cif
_cod_data_source_block           1_CCDC5
_cod_original_cell_volume        2778.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H47 Cl2 Co N6 O8.50'
_cod_database_code               7064140
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.955
_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:
 C39(H39), C5(H5), C41(H41), C1(H1), C2(H2), C44(H44), C36(H36), C8(H8),
 C10(H10), C47(H47), C61(H61), C56(H56), C51(H51), C48(H48), C54(H54), C58(H58),
  C60(H60), C59(H59), C13(H13), C33(H33), C30(H30), C25(H25), C53(H53),
 C32(H32), C52(H52), C17(H17), C20(H20), C16(H16), C27(H27), C29(H29), C23(H23),
  C28(H28), C21(H21), C22(H22)
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              98193
_olex2_submission_special_instructions 'No special instructions were received'