Photodetection of DNA mismatches by dissymmetric Ru(ii) acridine based complexes
Gillard, Martin; Laramée-Milette, Baptiste; Deraedt, Quentin; Hanan, Garry S.; Loiseau, Fredérique; Dejeu, Jérôme; Defrancq, Eric; Elias, Benjamin; Marcélis, Lionel; Inorganic Chemistry Frontiers 6 (2019) 2260–; doi:10.1039/C9QI00133F

data_4350003
_publ_section_title
;
 Photodetection of DNA mismatches by dissymmetric Ru(ii) acridine based
 complexes
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2260
_journal_paper_doi               10.1039/C9QI00133F
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C43 H29 N7 Ru, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C43 H29 F12 N7 P2 Ru'
_chemical_formula_weight         1034.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-29 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.363(6)
_cell_angle_beta                 93.931(5)
_cell_angle_gamma                97.687(5)
_cell_formula_units_Z            4
_cell_length_a                   13.3187(7)
_cell_length_b                   17.8256(13)
_cell_length_c                   19.9502(11)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0950
_cell_measurement_theta_min      3.0900
_cell_volume                     4423.9(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'135 images, \D\F 2.0\% '
' 50 images, \D\F 2.0\% '
;
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52163
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         3.074
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         15778
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+16.8740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11794
_reflns_number_total             15778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00133f2.cif
_cod_data_source_block           mg_Ru-NAPP
_cod_database_code               4350003
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              34522
_shelx_hkl_checksum              57804
_shelx_fab_checksum              18515