Photochemically driven intercalation of small molecules into DNA by in situ irradiation
Di Pietro, Maria Letizia; Puntoriero, Fausto; Tuyéras, Fabien; Ochsenbein, Philippe; Lainé, Philippe P.; Campagna, Sebastiano; Chemical Communications 46 (2010) 5169–5171; doi:10.1039/c002748k

data_7111620
_publ_section_title
;
 Photochemically driven intercalation of small molecules into DNA by in
 situ irradiation
;
_journal_issue                   28
_journal_name_full               'Chemical Communications'
_journal_page_first              5169
_journal_page_last               5171
_journal_paper_doi               10.1039/c002748k
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H17 N2 1+, B F4 1-'
_chemical_formula_sum            'C28 H17 B F4 N2'
_chemical_formula_weight         468.25
_chemical_melting_point          ?
_chemical_name_common
benzo(1,2)quinolizino(3,4,5,6-ija)(1,6)naphthyridin
_chemical_name_systematic
benzo[1,2]quinolizino[3,4,5,6-ija][1,6]naphthyridin
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             'Jul 23 20:05:36 2009'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9010(18)
_cell_length_b                   17.804(4)
_cell_length_c                   12.904(3)
_cell_measurement_reflns_used    18277
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      0.998
_cell_volume                     2021.1(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    SHELXP
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.06579
_diffrn_orient_matrix_UB_12      0.08552
_diffrn_orient_matrix_UB_13      -0.03577
_diffrn_orient_matrix_UB_21      0.04573
_diffrn_orient_matrix_UB_22      -0.02874
_diffrn_orient_matrix_UB_23      0.01541
_diffrn_orient_matrix_UB_31      0.01043
_diffrn_orient_matrix_UB_32      -0.02317
_diffrn_orient_matrix_UB_33      -0.07418
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24830
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                4396
_reflns_number_total             5364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002748Ksup1.cif
_cod_data_source_block           06a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2021.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7111620