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_7707320
_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            'C11 H10 N4 O2'
_chemical_formula_weight         230.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 91.2650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.43110(10)
_cell_length_b                   24.7331(9)
_cell_length_c                   9.2143(3)
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      4.12
_cell_volume                     1009.59(5)
_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      105(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7757
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.530
_diffrn_reflns_theta_min         4.425
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.013(8)
_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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.7214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2321
_reflns_number_total             2535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00779c2.cif
_cod_data_source_block           RKMCo4_0m_a
_cod_depositor_comments
'Adding full bibliography for 7707320--7707323.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707320
_shelxl_version_number           2014/6
_shelx_res_checksum              52058