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_7718780
_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 Cu F6 N5 O2, C H Cl3'
_chemical_formula_sum            'C47 H26 Cl3 Cu F6 N5 O2'
_chemical_formula_weight         976.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-21
_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                90
_cell_angle_beta                 103.5390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2260(3)
_cell_length_b                   25.6553(5)
_cell_length_c                   12.8763(3)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.538
_cell_measurement_theta_min      2.336
_cell_volume                     3926.57(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection
'Bruker APEX4 v2022.1-0 (Bruker AXS Inc., 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_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 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST Photon III C7'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            120068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         1.587
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.9102.
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    violet
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.195
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0682P)^2^+8.6641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5857
_reflns_number_total             6951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00618j2.cif
_cod_data_source_block           ms_rj_cuno2_cf3_3_1045_0m
_cod_depositor_comments
'Adding full bibliography for 7718778--7718780.cif.'
_cod_database_code               7718780
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F2'-C45 \\sim F2-C45 \\sim F1'-C45 \\sim F1-C45
 with sigma of 0.02
 F2-C45 \\sim F2'-C45
 with sigma of 0.02
 F3-C45 \\sim F3'-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: F2(0.7) F3(0.7) F1(0.7) F2'(0.3) F3'(0.3) F1'(0.3)
5.a Ternary CH refined with riding coordinates:
 C47(H47)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C25(H25), C26(H26), C7(H7), C8(H8), C18(H18), C43(H43), C17(H17),
 C38(H38), C40(H40), C24(H24), C29(H29), C44(H44), C28(H28), C37(H37), C36(H36),
  C32(H32), C42(H42), C30(H30), C22(H22), C35(H35), C34(H34), C41(H41),
 C23(H23), C31(H31)
;
_shelx_res_checksum              63536
_shelx_hkl_checksum              22050
_olex2_submission_special_instructions 'No special instructions were received'