Mixed-valence di-ruthenium(II,III) complexes of redox non-innocent <i>N</i>-aryl-<i>o</i>-phenylenediamine derivatives.
Dutta, Debarpan; Maity, Suvendu; Kundu, Suman; Ghosh, Prasanta; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7791–7803; doi:10.1039/d1dt00779c

data_7707321
_publ_section_title
;
 Mixed-valence di-ruthenium(II,III) complexes of redox non-innocent
 <i>N</i>-aryl-<i>o</i>-phenylenediamine derivatives.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7791
_journal_page_last               7803
_journal_paper_doi               10.1039/d1dt00779c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C48 H39 Cl5 N4 O2 P2 Ru'
_chemical_formula_weight         1044.09
_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_method           SHELXL-2014/6
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                79.7780(10)
_cell_angle_beta                 73.1470(10)
_cell_angle_gamma                69.4680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5528(3)
_cell_length_b                   13.5142(4)
_cell_length_c                   18.0956(6)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.05
_cell_volume                     2304.65(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.994
_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       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36826
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.360
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0100(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0446P)^2^+3.8279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9717
_reflns_number_total             11398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00779c2.cif
_cod_data_source_block           196RKMRu_0m_a_a
_cod_depositor_comments
'Adding full bibliography for 7707320--7707323.cif.'
_cod_database_code               7707321
_shelxl_version_number           2014/6
_shelx_res_checksum              74594