Synthesis and photophysical properties of β-triazole bridged porphyrin-coumarin dyads
Nath, Mahendra; Singh, Dileep Kumar; RSC Adv.  (2015) –; doi:10.1039/C5RA13955D

data_7221710
_publ_section_title
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 Synthesis and photophysical properties of \b-triazole bridged
 porphyrin-coumarin dyads
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13955D
_journal_year                    2015
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'C62 H52 Cl9 N7 O7 Zn'
_chemical_formula_sum            'C62 H52 Cl9 N7 O7 Zn'
_chemical_formula_weight         1391.53
_chemical_melting_point          536.0(10)
_chemical_name_systematic
'Zinc (II) 7-[1-(5,10,15,20-tetraphenylporphyrin-2-yl)-1H-[1,2,3]triazol-4-yl-methoxy]-chromen-2-one'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.957(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.046(5)
_cell_length_b                   23.614(5)
_cell_length_c                   16.271(5)
_cell_measurement_reflns_used    14362
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1620
_cell_measurement_theta_min      3.1030
_cell_volume                     6008(3)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'WINGX V1.80.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87671
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.8118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             2848
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform and methanol'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         12264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          9.192
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1207P)^2^+25.8019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2711
_reflns_number_gt                9281
_reflns_number_total             12264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra13955d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '535-537' was changed to '536.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7221710