Ruthenium-arene complexes bearing naphthyl-substituted 1,3-dioxoindan-2-carboxamides ligands for G-quadruplex DNA recognition.
Hager, Laura A.; Mokesch, Stephan; Kieler, Claudia; Alonso-de Castro, Silvia; Baier, Dina; Roller, Alexander; Kandioller, Wolfgang; Keppler, Bernhard K.; Berger, Walter; Salassa, Luca; Terenzi, Alessio; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12040–12049; doi:10.1039/c9dt02078k

data_7700461
_publ_section_title
;
 Ruthenium-arene complexes bearing naphthyl-substituted
 1,3-dioxoindan-2-carboxamides ligands for G-quadruplex DNA recognition.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12040
_journal_page_last               12049
_journal_paper_doi               10.1039/c9dt02078k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C32 H30 Cl N O3 Ru, 0.67(H2 O)'
_chemical_formula_sum            'C32 H31.33 Cl N O3.67 Ru'
_chemical_formula_weight         625.11
_chemical_name_systematic
'[(Chlorido)(1,3-dioxo-kO1-1,3-dihydro-2H-inden-2-ylidene)((2-(naphthalen-1-yl)ethyl)amino)methanolato-kO2)](c6-p-cymene)ruthenium(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2018-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-16 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.7999(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9813(8)
_cell_length_b                   10.3997(4)
_cell_length_c                   14.4831(5)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.082
_cell_measurement_theta_min      3.918
_cell_volume                     2795.46(18)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11956
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0888 before and 0.0411 after correction. 
The Ratio of minimum to maximum transmission is 0.8708. 
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1283
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 2396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0155
_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^)+(0.0084P)^2^+1.8890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                4929
_reflns_number_total             4966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02078k2.cif
_cod_data_source_block           mo_most263_cc
_cod_depositor_comments
'Adding full bibliography for 7700460--7700462.cif.'
_cod_database_code               7700461
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.833