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_7705632
_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_moiety         'C54 H62 N2 O2 Ru S2'
_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_date             2018-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-02-24 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                81.660(5)
_cell_angle_beta                 85.142(5)
_cell_angle_gamma                67.475(5)
_cell_formula_units_Z            2
_cell_length_a                   10.568(5)
_cell_length_b                   11.825(5)
_cell_length_c                   21.385(5)
_cell_measurement_reflns_used    12159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.387
_cell_measurement_theta_min      2.327
_cell_volume                     2441.2(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0716
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36740
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_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         3.310
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         12159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0952P)^2^+0.9732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7855
_reflns_number_total             12159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03074k2.cif
_cod_data_source_block           22mayb_0m
_cod_depositor_comments
'Adding full bibliography for 7705632--7705637.cif.'
_cod_database_code               7705632
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C7(H7), C17(H17), C13(H13), C45(H45), C19(H19), C44(H44), C18(H18),
 C16(H16), C43(H43), C34(H34), C40(H40), C50(H50), C23(H23), C27(H27), C24(H24),
  C25(H25), C54(H54), C53(H53), C52(H52), C51(H51), C26(H26)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C37(H37A,
 H37B,H37C)
;
_shelx_res_checksum              63409
_olex2_submission_special_instructions 'No special instructions were received'