Modulation of Electronic Couplings within Ru2-Polyyne Frameworks
Bin Xi; Isiah P.-C. Liu; Guo-Lin Xu; Mohommad M. R. Choudhuri; Maria C. DeRosa; Robert J. Crutchley; Tong Ren; Journal of the American Chemical Society 133 (2011) 15094–15104; doi:10.1021/ja204813h

data_4106799
_publ_contact_author_address
; Department of Chemistry 
  Purdue University 
  560 Oval Drive 
  West Lafayette, IN 47907 
  USA 
;
_publ_contact_author_email       tren@purdue
_publ_contact_author_fax         '(765) 494-0239'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(765) 494-5466'
_publ_section_title
;
 Modulation of Electronic Couplings within Ru2-Polyyne Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15094
_journal_page_last               15104
_journal_paper_doi               10.1021/ja204813h
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C138 H120 N16 O16 Ru4'
_chemical_formula_weight         2662.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                67.7420(10)
_cell_angle_beta                 82.7380(10)
_cell_angle_gamma                81.480(2)
_cell_formula_units_Z            1
_cell_length_a                   13.6619(9)
_cell_length_b                   13.8526(10)
_cell_length_c                   18.2493(12)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.843
_cell_measurement_theta_min      2.317
_cell_volume                     3151.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.713436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  SADABS, Absorption corrections using Bruker CCD based on the method of
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11004
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                6291
_reflns_number_total             11004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204813h_si_002_1.cif
_cod_data_source_block           compd1b
_cod_database_code               4106799