A series of asymmetric and symmetric porphyrin derivatives: one-pot synthesis, nonlinear optical and optical limiting properties
Bao, Changjiang; Li, Yanwei; Li, Yanhui; Si, Zhenjun; Zhang, Yanru; Chen, Changshun; Wang, Lei; Duan, Qian; New Journal of Chemistry 45 (2021) 16030–16038; doi:10.1039/D1NJ02632A

data_7060902
_publ_section_title
;
 A series of asymmetric and symmetric porphyrin derivatives: one-pot
 synthesis, nonlinear optical and optical limiting properties
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16030
_journal_page_last               16038
_journal_paper_doi               10.1039/D1NJ02632A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C48 H34 N4 O4, O2'
_chemical_formula_sum            'C48 H34 N4 O6'
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_space_group_IT_number           1
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_symmetry_space_group_name_H-M   'P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-06 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.737(5)
_cell_angle_beta                 103.106(5)
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_cell_length_b                   12.641(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.28
_cell_volume                     993.0(10)
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_computing_data_collection       9824
_computing_data_reduction        513
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_theta_max         28.44
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_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.620
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         9824
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_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.8093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                6039
_reflns_number_total             9824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj02632a2.cif
_cod_data_source_block           mo_liyw160928_0m
_cod_depositor_comments          'Adding full bibliography for 7060902.cif.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7060902