Hydrolytically stable octahedral silicon complexes as bioactive scaffolds: application to the design of DNA intercalators
Yonggang Xiang; Chen Fu; Tom Breiding; Pijus K. Sasmal; Haidong Liu; Klaus Harms; Qi Shen; Lilu Zhang; Eric Meggers; Chem.Commun. 48 (2012) 7131–; doi:10.1039/c2cc32506c

data_7107968
_publ_section_title
;
 Hydrolytically stable octahedral silicon complexes as bioactive
 scaffolds: application to the design of DNA intercalators
;
_journal_name_full               Chem.Commun.
_journal_page_first              7131
_journal_paper_doi               10.1039/c2cc32506c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C44 H33 F12 N7 O2 P2 Si'
_chemical_formula_weight         1009.80
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.451(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9077(5)
_cell_length_b                   28.9688(9)
_cell_length_c                   14.5670(6)
_cell_measurement_reflns_used    16075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.40
_cell_volume                     4340.2(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2h'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2011'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24134
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        36
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9376
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                4516
_reflns_number_total             7731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32506c.txt
_cod_data_source_block           yg546
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107968