Reactivity of Diphenylacetylene with a Basal Edge-Bridged Square-Pyramidal Hexaruthenium Cluster. Characterization of Penta-, Hexa-, and Heptanuclear Alkyne Derivatives
Cabeza, Javier A.; del Río, Ignacio; García-Álvarez, Pablo; Miguel, Daniel; Organometallics 24 (2005) 665–674; doi:10.1021/om049186r

data_4060092
_publ_section_title
;
Reactivity of Diphenylacetylene with a Basal Edge-Bridged Square-Pyramidal 
Hexaruthenium Cluster. Characterization of Penta-, Hexa-, and Heptanuclear 
Alkyne Derivatives
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              665
_journal_page_last               674
_journal_paper_doi               10.1021/om049186r
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C36 H16 N2 O16 Ru6'
_chemical_formula_weight         1338.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.354(5)
_cell_length_b                   17.951(7)
_cell_length_c                   18.506(7)
_cell_measurement_temperature    296(2)
_cell_volume                     4104(3)
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18318
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.698954
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.36
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0200P)^2^+8.4760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                5616
_reflns_number_total             5898
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4060092