Metal-Metal Bridging Using the DPPP Dye System: Electronic Configurations within Multiple Redox Series.
Singha Hazari, Arijit; Mandal, Abhishek; Beyer, Katharina; Paretzki, Alexa; Kaim, Wolfgang; Lahiri, Goutam Kumar; Inorganic chemistry 56 (2017) 2992–3004; doi:10.1021/acs.inorgchem.6b03112

data_4345229
_publ_section_title
;
 Metal-Metal Bridging Using the DPPP Dye System: Electronic Configurations
 within Multiple Redox Series.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2992
_journal_page_last               3004
_journal_paper_doi               10.1021/acs.inorgchem.6b03112
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C36 H36 N4 O10 Ru2'
_chemical_formula_sum            'C36 H36 N4 O10 Ru2'
_chemical_formula_weight         886.83
_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
_audit_creation_date             2016-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                84.045(4)
_cell_angle_beta                 80.164(4)
_cell_angle_gamma                77.190(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5460(6)
_cell_length_b                   12.3406(5)
_cell_length_c                   14.1531(7)
_cell_measurement_reflns_used    7966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.7090
_cell_measurement_theta_min      2.3090
_cell_volume                     1932.94(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  AFC12
_diffrn_measurement_method       Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24841
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.840
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0717
_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^)+(0.0800P)^2^+8.7045P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5116
_reflns_number_total             6806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03112_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4345229.cif.'
_cod_original_cell_volume        1932.95(16)
_cod_database_code               4345229
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C5(H5), C8(H8), C7(H7), C14(H14), C13(H13), C6(H6),
 C29(H29), C34(H34), C19(H19), C24(H24)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C36(H36A,H36B,
 H36C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C17(H17A,
 H17B,H17C)
;
_shelx_res_checksum              45322
_shelx_hkl_checksum              83563
_olex2_submission_special_instructions 'No special instructions were received'