Rhenium complexes of chromophore-appended dipicolylamine ligands: syntheses, spectroscopic properties, DNA binding and X-ray crystal structure
Mullice, Lucy A.; Laye, Rebecca H.; Harding, Lindsay P.; Buurma, Niklaas J.; Pope, Simon J. A.; New Journal of Chemistry 32 (2008) 2140–; doi:10.1039/b800999f

data_7051938
_publ_section_title
;
 Rhenium complexes of chromophore-appended dipicolylamine ligands:
 syntheses, spectroscopic properties, DNA binding and X-ray crystal
 structure
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2140
_journal_paper_doi               10.1039/b800999f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C34 H26 B F4 N4 O3 Re'
_chemical_formula_weight         811.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.263(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.327(2)
_cell_length_b                   14.1537(14)
_cell_length_c                   23.511(3)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.68
_cell_volume                     6062.2(12)
_computing_cell_refinement       'Bruker Apex2 (v2.1)'
_computing_data_collection       'Bruker Apex2 (v2.1)'
_computing_data_reduction        'Bruker Apex2 (v2.1)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            213674
_diffrn_reflns_theta_full        33.55
_diffrn_reflns_theta_max         33.55
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.077
_exptl_absorpt_correction_T_max  0.8221
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.28
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         23593
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_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+6.0657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800999f.txt
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_cod_original_cell_volume        6062.4(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051938