DNA Mismatch Recognition by a Hexacoordinate Silicon Sandwich‒Ruthenium Hybrid Complex
Fu, Chen; Harms, Klaus; Zhang, Lilu; Meggers, Eric; Organometallics 33 (2014) 3219–; doi:10.1021/om500367a

data_4083550
_publ_section_title
;
 DNA Mismatch Recognition by a Hexacoordinate Silicon Sandwich--Ruthenium
 Hybrid Complex
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3219
_journal_paper_doi               10.1021/om500367a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C50 H39 N4 O2 Ru Si, 3(F6 P), C3 H6 O'
_chemical_formula_sum            'C53 H45 F18 N4 O3 P3 Ru Si'
_chemical_formula_weight         1350.00
_chemical_name_systematic
; 
 ? 
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.1125(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2610(5)
_cell_length_b                   13.0303(6)
_cell_length_c                   30.4909(13)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4737
_cell_measurement_theta_min      2.3081
_cell_volume                     5265.1(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         9798
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0745P)^2^+14.0398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7298
_reflns_number_total             9798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500367a_si_002.cif
_cod_data_source_block           RuSi1
_cod_depositor_comments          'Adding full bibliography for 4083550.cif.'
_cod_database_code               4083550
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2013-4
_shelx_res_checksum              12093
_shelx_hkl_checksum              54616