A three-dimensional network of two-electron-transferred [Ru2]2TCNQ exhibiting anomalous conductance due to charge fluctuations
Hitoshi Miyasaka; Takaumi Morita; Masahiro Yamashita; Chem.Commun. 47 (2011) 271–; doi:10.1039/c0cc02031a

data_7105762
_publ_section_title
;
 A three-dimensional network of two-electron-transferred [Ru2]2TCNQ
 exhibiting anomalous conductance due to charge fluctuations
;
_journal_name_full               Chem.Commun.
_journal_page_first              271
_journal_paper_doi               10.1039/c0cc02031a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C95.80 H81.80 Cl2.80 N8 O16 Ru4 S2 '
_chemical_formula_sum            'C95.8 H81.8 Cl2.8 N8 O16 Ru4 S2'
_chemical_formula_weight         2168.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.841(4)
_cell_angle_beta                 86.538(4)
_cell_angle_gamma                62.085(2)
_cell_formula_units_Z            2
_cell_length_a                   15.2978(13)
_cell_length_b                   15.5927(13)
_cell_length_c                   22.148(2)
_cell_measurement_reflns_used    13517
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4659.6(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      103.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.746
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192.40
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         15966
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0461P)^2^+6.9819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                13430
_reflns_number_total             15966
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC02031A.TXT
_cod_data_source_block           Ru2-m-MePhCO2-BTDA-TCNQ_3D
_cod_original_cell_volume        4659.7(8)
_cod_original_formula_sum        'C95.80 H81.80 Cl2.80 N8 O16 Ru4 S2 '
_cod_database_code               7105762