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_7063714
_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         'C60 H48 Co5 N4 O40, 2(H2 O), 12[H2O]'
_chemical_formula_sum            'C60 H52 Co5 N4 O42'
_chemical_formula_weight         1795.71
_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     iterative
_audit_creation_date             2025-03-17
_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                84.6220(10)
_cell_angle_beta                 80.8190(10)
_cell_angle_gamma                76.3230(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0616(2)
_cell_length_b                   11.5704(2)
_cell_length_c                   21.4599(4)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      68.285
_cell_measurement_theta_min      3.939
_cell_volume                     1916.74(7)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_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            23802
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.368
_diffrn_reflns_theta_min         3.939
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    9.176
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.6311.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             911
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0964P)^2^+2.0841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5782
_reflns_number_total             7016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00024f2.cif
_cod_data_source_block           cu_240517myl1_0m
_cod_depositor_comments
'Adding full bibliography for 7063714--7063715.cif.'
_cod_database_code               7063714
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.454
_shelx_estimated_absorpt_t_min   0.256
_diffrn_oxdiff_ac3_digest_hkl    41787b0bc1ff63118c0151420f173cf95e13a1
_olex2_refinement_description
;
1. Restrained distances
 H3B-H18B_$1
 2.1 with sigma of 0.01
2.a Free rotating group:
 OW1(HW1A,HW1B)
2.b Rotating group:
 O18(H18A,H18B), O4(H4A,H4B), O3(H3A,H3B), O19(H19A,H19B), O17(H17A,H17B),
 O1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C3(H3), C7(H7), C26(H26), C12(H12), C24(H24), C11(H11),
 C17(H17), C18(H18)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              11676
_shelx_fab_checksum              66246
_olex2_submission_special_instructions 'No special instructions were received'