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_4106801
_publ_contact_author_address
; Department of Chemistry 
  University of Miami 
  PO BOX 249118 
  Coral Gables, FL 33124-0431 
  USA 
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_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_moiety         'C139 H126 Co2 N16 O20 P2 Ru4,3(C4 H8 O1)'
_chemical_formula_sum            'C151 H150 Co2 N16 O23 P2 Ru4'
_chemical_formula_weight         3141.07
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                114.086(3)
_cell_angle_beta                 98.165(2)
_cell_angle_gamma                101.781(2)
_cell_formula_units_Z            2
_cell_length_a                   18.7179(8)
_cell_length_b                   22.1686(14)
_cell_length_c                   22.2364(14)
_cell_measurement_reflns_used    85913
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7979.7(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 direct methods (SIR2004, Burla et al., 2005)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9881
_diffrn_measured_fraction_theta_max 0.9881
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85913
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       needle
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1799
_refine_ls_number_reflns         30730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0385P)^2^+23.5201P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                24518
_reflns_number_total             30730
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja204813h_si_002_3.cif
_cod_data_source_block           XB06
_cod_database_code               4106801