A reductively convertible nickel phthalocyanine precursor as a biological thiol-responsive turn-on photoacoustic contrast agent.
Nogita, Kohei; Sugahara, Takaya; Miki, Koji; Mu, Huiying; Kobayashi, Minoru; Harada, Hiroshi; Ohe, Kouichi; Chemical communications (Cambridge, England) 60 (2024) 1472–1475; doi:10.1039/d3cc05628g

data_7132621
_publ_section_title
;
 A reductively convertible nickel phthalocyanine precursor as a biological
 thiol-responsive turn-on photoacoustic contrast agent.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1472
_journal_page_last               1475
_journal_paper_doi               10.1039/d3cc05628g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C36 H26 N8 Ni O4'
_chemical_formula_sum            'C36 H26 N8 Ni O4'
_chemical_formula_weight         693.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_theta_min      3.1
_cell_volume                     3355.7(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
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_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2019 (Giacovazzo et al., 2015)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25539
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Block
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
TITL oxPcNi                                                                     
CELL   12.6550   15.5380   17.0660     90.00     90.00     90.00                
SPGR Pbcn                                                                       
C101 0.471 0.833 0.322 !      21.43 eA-3                                        
C102 0.531 0.983 0.243 !      14.14 eA-3                                        
C103 0.042 0.400 0.229 !       3.88 eA-3                                        
C104 0.531 0.891 0.174 !       1.11 eA-3                                        
C105 0.026 0.687 0.716 !       1.11 eA-3                                        
Q106 0.742 0.725 0.816 !       0.94 eA-3                                        
Q107 0.872 0.816 0.289 !       0.93 eA-3                                        
Q108 0.451 0.153 0.890 !       0.76 eA-3                                        
Q109 0.468 0.024 0.687 !       0.75 eA-3                                        
Q110 0.560 0.249 0.651 !       0.75 eA-3                                        
C111 1.000 0.547 0.246 !       0.74 eA-3                                        
C112 0.908 0.426 0.234 !       0.68 eA-3                                        
Q113 0.031 0.276 0.395 !       0.65 eA-3                                        
Q114 0.045 0.077 0.256 !       0.65 eA-3                                        
C115 0.911 0.370 0.196 !       0.65 eA-3                                        
Q116 0.765 0.099 0.239 !       0.65 eA-3                                        
Q117 0.882 0.306 0.158 !       0.57 eA-3                                        
Q118 0.437 0.375 0.908 !       0.55 eA-3                                        
Q119 0.232 0.349 0.899 !       0.53 eA-3                                        
Q120 0.071 0.691 0.619 !       0.52 eA-3                                        
Q121 0.693 0.574 0.437 !       0.50 eA-3                                        
C122 0.560 0.049 0.692 !       0.50 eA-3                                        
;
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0620
_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^)+11.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3275
_reflns_number_total             3849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05628g2.cif
_cod_data_source_block           oxPcNi_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132621.cif.
;
_cod_database_code               7132621
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              47066
_platon_squeeze_void_probe_radius 1.20
_shelx_hkl_checksum              72287