Probing the electronic structure of [Ru(L<sup>1</sup>)<sub>2</sub>]<sup> <i>Z</i> </sup> (<i>z</i> = 0, 1+ and 2+) (H<sub>2</sub>L<sup>1</sup>: a tridentate 2-aminophenol derivative) complexes in three ligand redox levels.
Saha, Anannya; Rajput, Amit; Gupta, Puneet; Mukherjee, Rabindranath; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15355–15375; doi:10.1039/d0dt03074k

data_7705637
_publ_section_title
;
 Probing the electronic structure of [Ru(L<sup>1</sup>)<sub>2</sub>]<sup>
 <i>Z</i> </sup> (<i>z</i> = 0, 1+ and 2+) (H<sub>2</sub>L<sup>1</sup>: a
 tridentate 2-aminophenol derivative) complexes in three ligand redox
 levels.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15355
_journal_page_last               15375
_journal_paper_doi               10.1039/d0dt03074k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C54 H62 N2 O2 Ru S2'
_chemical_formula_weight         936.24
_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-2018/1
_audit_update_record
;
2019-02-24 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                82.011(3)
_cell_angle_beta                 84.971(4)
_cell_angle_gamma                67.666(4)
_cell_formula_units_Z            2
_cell_length_a                   10.489(2)
_cell_length_b                   11.622(2)
_cell_length_c                   21.239(4)
_cell_measurement_reflns_used    13278
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      1.938
_cell_volume                     2369.9(8)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13278
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.938
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             984
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6899
_reflns_number_total             9058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03074k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7705632--7705637.cif.'
_cod_database_code               7705637
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              2313