Diruthenium-Polyyn-diyl-Diruthenium Wires: Electronic Coupling in the Long Distance Regime.
Cao, Zhi; Xi, Bin; Jodoin, Diane S.; Zhang, Lei; Cummings, Steven P.; Gao, Yang; Tyler, Sarah F.; Fanwick, Phillip E.; Crutchley, Robert J.; Ren, Tong; Journal of the American Chemical Society 136 (2014) 12174–; doi:10.1021/ja507107t

data_4122436
_publ_section_title
;
 Diruthenium-Polyyn-diyl-Diruthenium Wires: Electronic Coupling in the
 Long Distance Regime.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12174
_journal_paper_doi               10.1021/ja507107t
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C116 H104 N16 O16 Ru4'
_chemical_formula_sum            'C116 H104 N16 O16 Ru4'
_chemical_formula_weight         2382.50
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.314(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.2274(19)
_cell_length_b                   12.4325(9)
_cell_length_c                   24.6350(15)
_cell_measurement_reflns_used    27784
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     11164.9(12)
_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, 1997) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution
;
 PATTY (DIRDIF99, Beurskins, 1999)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.9767
_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  0.057
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27784
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.082
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0894P)^2^+141.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.201
_refine_ls_wR_factor_ref         0.215
_reflns_number_gt                6185
_reflns_number_total             7989
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja507107t_si_001.cif
_cod_data_source_block           XB03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122436.cif.
;
_cod_database_code               4122436
_exptl_absorpt_correction_details 'SCALEPACK (Otwinowski & Minor, 1997)'