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_7707291
_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         'C16 H20 N2 O10 Ru S3'
_chemical_formula_sum            'C16 H20 N2 O10 Ru S3'
_chemical_formula_weight         597.59
_chemical_name_systematic        Ru-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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                88.464(2)
_cell_angle_beta                 84.971(2)
_cell_angle_gamma                71.780(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0672(7)
_cell_length_b                   7.7987(7)
_cell_length_c                   20.999(2)
_cell_measurement_reflns_used    6953
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.75
_cell_volume                     1095.10(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.750
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1356 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.8607. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_preparation       'Vapour diffusion'
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0299P)^2^+4.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4370
_reflns_number_total             5477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00246e2.cif
_cod_data_source_block           11sepa_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7707291--7707294.cif.'
_cod_original_cell_volume        1095.09(18)
_cod_database_code               7707291
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.816
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O2(H2A,H2B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4), C9(H9), C2(H2), C11(H11), C10(H10), C12(H12)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              74256
_shelx_hkl_checksum              6611
_olex2_submission_original_sample_id Ru-sac
_olex2_submission_special_instructions 'No special instructions were received'