DNA binding of Pd(TC3), a conformable cationic porphyrin with a long-lived triplet state.
Ghimire, Srijana; Bork, Matthew A.; Zhang, Hanyu; Fanwick, Phillip E.; Zeller, Matthias; Choi, Jong Hyun; McMillin, David R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14277–14284; doi:10.1039/c6dt01918h

data_7040306
_publ_section_title
;
 DNA binding of Pd(TC3), a conformable cationic porphyrin with a
 long-lived triplet state.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14277
_journal_page_last               14284
_journal_paper_doi               10.1039/c6dt01918h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C48 H56 N12 Pd1, 4(F6 P1)'
_chemical_formula_sum            'C48 H56 F24 N12 P4 Pd'
_chemical_formula_weight         1487.32
_chemical_name_common            Pd(TC3)
_chemical_name_systematic
'5,10,15,20-tetra[3-(3'-methylimidazolium-1'-yl)]porphyrinato)palladium(II) tetrakis(hexafluorophosphate)'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-12 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.270(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1173(12)
_cell_length_b                   25.599(6)
_cell_length_c                   18.892(4)
_cell_measurement_reflns_used    20021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.930
_cell_measurement_theta_min      2.910
_cell_volume                     2953.6(11)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Crystal Clear(Rigaku 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_publication_material  'local programs'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SIR2004 (Burla, et. al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20021
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        61.225
_diffrn_reflns_theta_max         61.225
_diffrn_reflns_theta_min         2.910
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    4.679
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       needle
_exptl_crystal_F_000             1500
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0770
_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^)+(0.0766P)^2^+10.5711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2670
_reflns_number_total             4354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01918h1.cif
_cod_data_source_block           pdtc3m
_cod_depositor_comments          'Adding full bibliography for 7040306.cif.'
_cod_database_code               7040306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              4653