Molecular designs with PEG groups for water-solubilization of sparsely substituted porphyrins
Cao, Phuong-Lien Doan; Wu, Zhiyuan; Nalaoh, Phattananawee; Lindsey, Jonathan S.; New Journal of Chemistry 48 (2024) 11140–11152; doi:10.1039/D4NJ01178C

data_7063249
_publ_section_title
;
 Molecular designs with PEG groups for water-solubilization of sparsely
 substituted porphyrins
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11140
_journal_page_last               11152
_journal_paper_doi               10.1039/D4NJ01178C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C52 H44 N4 O6 Zn'
_chemical_formula_sum            'C52 H44 N4 O6 Zn'
_chemical_formula_weight         886.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.778(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0085(5)
_cell_length_b                   17.5831(9)
_cell_length_c                   12.4044(7)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.35
_cell_volume                     2171.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 and SAINT (Bruker, 2021)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.351
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0964 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9116.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0390P)^2^+2.0399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             4782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01178c2.cif
_cod_data_source_block           mo_ncsu_pn48_3_0m
_cod_depositor_comments          'Adding full bibliography for 7063249.cif.'
_cod_database_code               7063249
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: C9(0.6) C10(0.6) H10(0.6) H26C(0.6) H26D(0.6) H26A(0.4) H26B(0.4)
 C21(0.4) C28(0.4) H28(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26C,H26D), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C13(H13), C16(H16), C18(H18), C19(H19), C20(H20)
3.c :
 C7(H7), C10(H10), C28(H28)
;
_shelx_res_checksum              34119
_shelx_hkl_checksum              82010
_olex2_submission_special_instructions 'No special instructions were received'