Synthesis, Structure, Electrochemical, DNA Interaction and Antimicrobial Studies of Fluorinated Trans-Dicationic Pyridinium Porphyrins
Jagadeesan, Ramesh; Sujatha, Subramaniam; Arunkumar, Chellaiah; RSC Adv.  (2016) –; doi:10.1039/C6RA09148B

data_7225663
_publ_section_title
;
 Synthesis, Structure, Electrochemical, DNA Interaction and Antimicrobial
 Studies of Fluorinated Trans-Dicationic Pyridinium Porphyrins
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09148B
_journal_year                    2016
_chemical_formula_sum            'C46 H24 F16 N6 O8 S2'
_chemical_formula_weight         1156.83
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2016-05-02 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.223(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5879(17)
_cell_length_b                   11.0738(10)
_cell_length_c                   17.130(2)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.25
_cell_volume                     2368.7(5)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0573P)^2^+4.6134P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2623
_reflns_number_total             4175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09148b2.cif
_cod_data_source_block           PN152
_cod_database_code               7225663
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2012-9
_shelx_res_checksum              84828