Electron deficient <i>β</i>-trisubstituted porphyrins: synthesis, structural, spectral, and electrochemical studies and their intensity-dependent third-order nonlinear optical properties.
Jangra, Reena; Nair, Amritha J.; Kuriakose, Albin; Acharyya, Jitendra Nath; Vijaya Prakash, G.; Sankar, Muniappan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10234–10245; doi:10.1039/d5dt00618j

data_7718779
_publ_section_title
;
 Electron deficient <i>&#x3b2;</i>-trisubstituted porphyrins: synthesis,
 structural, spectral, and electrochemical studies and their
 intensity-dependent third-order nonlinear optical properties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10234
_journal_page_last               10245
_journal_paper_doi               10.1039/d5dt00618j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H25 F6 N5 Ni O2'
_chemical_formula_sum            'C46 H25 F6 N5 Ni O2'
_chemical_formula_weight         852.42
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-07 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                67.6210(10)
_cell_angle_beta                 89.5880(10)
_cell_angle_gamma                84.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6529(2)
_cell_length_b                   14.0895(3)
_cell_length_c                   15.5838(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.314
_cell_measurement_theta_min      2.366
_cell_volume                     1747.89(7)
_computing_cell_refinement       '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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST Photon III C7'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            143959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         1.571
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0738 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_preparation       CHCl3/Hexane
_exptl_crystal_recrystallization_method 'Slow Evapoartion'
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0587P)^2^+1.6380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6781
_reflns_number_total             8669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00618j2.cif
_cod_data_source_block           ms_rj_nino2_cf3_2_1038_0m
_cod_depositor_comments
'Adding full bibliography for 7718778--7718780.cif.'
_cod_database_code               7718779
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C34(H34), C40(H40), C26(H26), C38(H38), C8(H8), C25(H25),
 C22(H22), C23(H23), C41(H41), C43(H43), C32(H32), C18(H18), C24(H24), C37(H37),
  C44(H44), C36(H36), C17(H17), C31(H31), C42(H42), C35(H35), C30(H30),
 C28(H28), C29(H29)
;
_shelx_res_checksum              50602
_shelx_hkl_checksum              43492
_olex2_submission_special_instructions 'No special instructions were received'