The interaction of a β-fused isoindoline–porphyrin conjugate with nucleic acids
Mandoj, Federica; D'Urso, Alessandro; Nardis, Sara; Monti, Donato; Stefanelli, Manuela; Gangemi, Chiara M. A.; Randazzo, Rosalba; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto; New J. Chem. 40 (2016) 5662–; doi:10.1039/C5NJ03201F

data_7055346
_publ_section_title
;
 The interaction of a \b-fused isoindoline--porphyrin conjugate with
 nucleic acids
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5662
_journal_paper_doi               10.1039/C5NJ03201F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C49 H33 N9 O Zn, C H Cl3 '
_chemical_formula_sum            'C50 H34 Cl3 N9 O Zn'
_chemical_formula_weight         948.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.676(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1253(14)
_cell_length_b                   30.475(3)
_cell_length_c                   11.2124(14)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.4
_cell_measurement_theta_min      2.9
_cell_volume                     4273.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31508
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.61
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.8207
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath fragment'
_exptl_crystal_F_000             1944
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/methanol'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0543P)^2^+7.2320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                7010
_reflns_number_total             7613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5nj03201f2.cif
_cod_data_source_block           FM262012
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055346.cif.
;
_cod_original_cell_volume        4273.1(8)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               7055346