Structural, spectroscopic and electronic properties of a family of face-shared bi-octahedral Ru<sub>2</sub><sup>5+/6+</sup> complexes with a bridging 2,5-di(2-pyridyl)pyrrolide ligand.
Kang, Shi-Rui; Zhou, Zi-Qin; Xiong, Chang-Feng; Liu, Bin; McGrady, John E.; Obies, Mohammed; Liu, Chao; He, Piao; Yi, Xiao-Yi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7053–7059; doi:10.1039/d0dt01325k

data_7704316
_publ_section_title
;
 Structural, spectroscopic and electronic properties of a family of
 face-shared bi-octahedral Ru<sub>2</sub><sup>5+/6+</sup> complexes with a
 bridging 2,5-di(2-pyridyl)pyrrolide ligand.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7053
_journal_page_last               7059
_journal_paper_doi               10.1039/d0dt01325k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C28 H20 Br3 N6 Ru2'
_chemical_formula_weight         882.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-27 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.786(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6819(6)
_cell_length_b                   13.4083(9)
_cell_length_c                   22.4107(15)
_cell_measurement_reflns_used    8007
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.54
_cell_volume                     2848.0(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_min         1.780
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.300
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+3.6022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5091
_reflns_number_total             6614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01325k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704316--7704319.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704316
_shelxl_version_number           2014-3
_shelx_res_checksum              36217