Extended Metal-Atom Chains with an Inert Second Row Transition Metal: [Ru5(μ5-tpda)4X2] (tpda2-= tripyridyldiamido dianion, X = Cl and NCS)
Caixia Yin; Gin-Chen Huang; Ching-Kuo Kuo; Ming-Dung Fu; Hao-Cheng Lu; Jhih-Hong Ke; Kai-Neng Shih; Yi-Lin Huang; Gene-Hsiang Lee; Chen-Yu Yeh; Chun-hsien Chen; Shie-Ming Peng; Journal of the American Chemical Society 130 (2008) 10090–10092; doi:10.1021/ja8016818

data_4108130
_publ_section_title
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 Extended Metal-Atom Chains with an Inert Second Row Transition Metal:
 [Ru5(\m5-tpda)4X2] (tpda2-= tripyridyldiamido dianion, X = Cl and NCS)
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10090
_journal_page_last               10092
_journal_paper_doi               10.1021/ja8016818
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C62 H44 N22 Ru5 S2'
_chemical_formula_weight         1666.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5330(7)
_cell_length_b                   10.5330(7)
_cell_length_c                   26.1558(17)
_cell_measurement_reflns_used    1462
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.73
_cell_volume                     2901.8(3)
_computing_cell_refinement       'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11354
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.644
_refine_diff_density_min         -3.830
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1716P)^2^+30.0507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.2791
_reflns_number_gt                1251
_reflns_number_total             1726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8016818-file002.cif
_cod_data_source_block           ic12707
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4108130