Synthesis, characterization and biological evaluation of labile intercalative ruthenium(ii) complexes for anticancer drug screening.
Huang, Huaiyi; Zhang, Pingyu; Chen, Yu; Qiu, Kangqiang; Jin, Chengzhi; Ji, Liangnian; Chao, Hui; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13135–13145; doi:10.1039/c6dt01270a

data_7040598
_publ_section_title
;
 Synthesis, characterization and biological evaluation of labile
 intercalative ruthenium(ii) complexes for anticancer drug screening.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13135
_journal_page_last               13145
_journal_paper_doi               10.1039/c6dt01270a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C34 H22 Cl N8 Ru, Cl O4'
_chemical_formula_sum            'C34 H22 Cl2 N8 O4 Ru'
_chemical_formula_weight         778.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.962(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5691(5)
_cell_length_b                   22.4491(13)
_cell_length_c                   16.5370(11)
_cell_measurement_reflns_used    25549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.53
_cell_measurement_theta_min      3.01
_cell_volume                     3073.3(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25278
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.006
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  27.53
_exptl_absorpt_correction_T_min  3.01
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   0.938
_exptl_transmission_factor_min   0.921
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0434P)^2^+2.5109P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4618
_reflns_number_total             6926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01270a2.cif
_cod_data_source_block           Ru3
_cod_database_code               7040598
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C13(H13), C2(H2), C7(H7), C1(H1), C17(H17), C33(H33),
 C15(H15), C16(H16), C4(H4), C9(H9), C12(H12), C19(H19), C32(H32), C24(H24),
 C31(H31), C27(H27), C3(H3), C25(H25), C30(H30), C26(H26)
;
_shelx_res_checksum              83003