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_7704318
_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_moiety         'C14 H10 N3 Ru0.333'
_chemical_formula_sum            'C14 H10 N3 Ru0.33'
_chemical_formula_weight         253.94
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-03-22 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.0733(8)
_cell_length_b                   18.0733(8)
_cell_length_c                   18.3272(13)
_cell_measurement_reflns_used    4520
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.89
_cell_volume                     5184.4(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.531
_diffrn_reflns_theta_min         1.711
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             2334
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0640P)^2^+6.7879P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2635
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01325k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7704316--7704319.cif.'
_cod_original_cell_volume        5184.4(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7704318
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.907
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Ru)=0.33333*(1-FVAR(2))
 Sof(Ru01)=0.33333*FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C4A(H4A), C11B(H11B), C8C(H8C), C12D(H12D), C13E(H13E), C7F(H7F),
 C3G(H3G), C1H(H1H), C2I(H2I)
;
_shelx_res_checksum              26890
_olex2_submission_special_instructions 'No special instructions were received'