Paddlewheel-type diruthenium(iii,iii) tetrakis(2-aminopyridinate) complexes with NIR absorption features: combined experimental and theoretical study.
Kataoka, Yusuke; Imasaki, Nanako; Arakawa, Kazuki; Yano, Natsumi; Sakiyama, Hiroshi; Sugimori, Tamotsu; Mitsumi, Minoru; Handa, Makoto; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12421–12429; doi:10.1039/c9dt02271f

data_7700333
_publ_section_title
;
 Paddlewheel-type diruthenium(iii,iii) tetrakis(2-aminopyridinate)
 complexes with NIR absorption features: combined experimental and
 theoretical study.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12421
_journal_page_last               12429
_journal_paper_doi               10.1039/c9dt02271f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C30 H40 Cl2 N8 O2 Ru2'
_chemical_formula_weight         817.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                85.558(3)
_cell_angle_beta                 85.197(3)
_cell_angle_gamma                65.274(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8746(3)
_cell_length_b                   9.9417(3)
_cell_length_c                   10.5840(4)
_cell_measurement_reflns_used    6733
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0410
_cell_measurement_theta_min      2.2200
_cell_volume                     844.29(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.867
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0938P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2887
_reflns_number_total             3311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02271f2.cif
_cod_data_source_block           complex2-[Ru2(ammp)4Cl2]
_cod_depositor_comments
'Adding full bibliography for 7700332--7700333.cif.'
_cod_database_code               7700333
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49443