Notable differences between oxidized diruthenium complexes bridged by four isomeric diethynyl benzodithiophene ligands.
Ou, Ya-Ping; Zhang, Jing; Zhang, Fuxing; Kuang, Daizhi; Hartl, František; Rao, Li; Liu, Sheng Hua; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6503–6516; doi:10.1039/c6dt00109b

data_7038590
_publ_section_title
;
 Notable differences between oxidized diruthenium complexes bridged by
 four isomeric diethynyl benzodithiophene ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6503
_journal_page_last               6516
_journal_paper_doi               10.1039/c6dt00109b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C86 H82 P4 Ru2 S2, 0.25(O2)'
_chemical_formula_sum            'C86 H82 O0.5 P4 Ru2 S2'
_chemical_formula_weight         1513.66
_chemical_name_systematic
'benzo[1,2-b:5,4-b']dithiophene bridged dinucelar ruthenium complexes'
_chemical_properties_physical    Air-sensitive
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-01
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2016-02-12 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.936(3)
_cell_length_b                   11.920(2)
_cell_length_c                   20.375(4)
_cell_measurement_reflns_used    7890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.66
_cell_measurement_theta_min      1.34
_cell_volume                     3824.7(14)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16203
_diffrn_reflns_theta_full        22.66
_diffrn_reflns_theta_max         22.66
_diffrn_reflns_theta_min         1.34
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/CH2Cl2'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.506
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+8.9561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                3852
_reflns_number_total             5030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00109b2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
'Adding full bibliography for 7038590--7038592.cif.'
_cod_original_cell_volume        3824.7(13)
_cod_original_formula_sum        'C86 H82 O0.50 P4 Ru2 S2'
_cod_database_code               7038590