Kinetically labile ruthenium(II) complexes of terpyridines and saccharin: effect of substituents on photoactivity, solvation kinetics, and photocytotoxicity.
Kumar, Priyaranjan; Singh, Prerana; Saren, Sanjoy; Pakira, Sandip; Sivakumar, Sri; Patra, Ashis K.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8196–8217; doi:10.1039/d1dt00246e

data_7707294
_publ_section_title
;
 Kinetically labile ruthenium(II) complexes of terpyridines and saccharin:
 effect of substituents on photoactivity, solvation kinetics, and
 photocytotoxicity.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8196
_journal_page_last               8217
_journal_paper_doi               10.1039/d1dt00246e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H24 N6 O7 Ru S2, 0.5[C4H10O]'
_chemical_formula_sum            'C34 H24 N6 O7 Ru S2'
_chemical_formula_weight         793.78
_chemical_name_systematic        Ru-2pytpy-sac
_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   mixed
_audit_creation_date             2021-03-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-21 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                70.839(2)
_cell_angle_beta                 75.280(2)
_cell_angle_gamma                82.782(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0081(7)
_cell_length_b                   13.9727(9)
_cell_length_c                   14.7973(10)
_cell_measurement_reflns_used    8584
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.46
_cell_volume                     2077.1(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Aplex-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31208
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         2.685
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0911 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.8703. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'metallic brownish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6626
_reflns_number_total             10375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00246e2.cif
_cod_data_source_block           5junc_0m_a
_cod_depositor_comments
'Adding full bibliography for 7707291--7707294.cif.'
_cod_database_code               7707294
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.902
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C28(H28), C15(H15), C33(H33), C34(H34), C31(H31), C18(H18),
 C17(H17), C5(H5), C16(H16), C12(H12), C10(H10), C32(H32), C24(H24), C11(H11),
 C2(H2), C3(H3), C4(H4), C9(H9), C26(H26), C27(H27), C25(H25)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 46 electrons were 
found in a volume of 716\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C4H10O] per Formula Unit 
which account for 42 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              22322
_shelx_hkl_checksum              66490
_shelx_fab_checksum              3080
_olex2_submission_special_instructions 'No special instructions were received'