A novel naphthalene diimide cobalt coordination polymer: synthesis, photo/electric/dehydration discoloration, amine sensing, and magnetism
Mao, Yu-Ling; Yu, Jia; Shan, Bo-Yu; Liu, Xin-Xin; Chu, Jing-Ying; Ma, Xin-Yue; Li, Miao; Zheng, Yi-Meng; Zhu, Bai-Li; Zuo, Ming-Hui; Cui, Shu-Xin; New Journal of Chemistry 49 (2025) 7126–7133; doi:10.1039/D5NJ00024F

data_7063715
_publ_section_title
;
 A novel naphthalene diimide cobalt coordination polymer: synthesis,
 photo/electric/dehydration discoloration, amine sensing, and magnetism
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7126
_journal_page_last               7133
_journal_paper_doi               10.1039/D5NJ00024F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C30 H24 Co2.5 N2 O20, 2(H2 O), 0.5[]'
_chemical_formula_sum            'C60 H56 Co5 N4 O44'
_chemical_formula_weight         1831.74
_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             2025-03-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-18 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                84.5250(10)
_cell_angle_beta                 80.9730(10)
_cell_angle_gamma                76.3530(10)
_cell_formula_units_Z            1
_cell_length_a                   8.06260(10)
_cell_length_b                   11.5694(2)
_cell_length_c                   21.4689(4)
_cell_measurement_reflns_used    8893
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      68.382
_cell_measurement_theta_min      4.346
_cell_volume                     1918.41(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       '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      297.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22526
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.596
_diffrn_reflns_theta_min         4.346
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    9.200
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.4288.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             931
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+5.4168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5988
_reflns_number_total             7061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00024f2.cif
_cod_data_source_block           cu_250305myl2_0m
_cod_depositor_comments
'Adding full bibliography for 7063714--7063715.cif.'
_cod_database_code               7063715
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2-HW2A
 2.5 with sigma of 0.02
 Co1-H1A \\sim Co1-H1B
 with sigma of 0.02
 Co1-H3A \\sim Co1-H3B
 with sigma of 0.02
3.a Riding coordinates:
 OW2(HW2A,HW2B)
3.b Free rotating group:
 O3(H3A,H3B), OW1(HW1A,HW1B), O1(H1A,H1B)
3.c Rotating group:
 O19(H19A,H19B), O4(H4A,H4B), O18(H18A,H18B), O17(H17A,H17B)
3.d Ternary CH refined with riding coordinates:
 O20(H20)
3.e Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C8(H8), C6(H6), C27(H27), C23(H23), C20(H20A), C15(H15),
 C19(H19), C14(H14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6304
_shelx_fab_checksum              74686
_olex2_submission_special_instructions 'No special instructions were received'