Formation of a Diynedienyl Ligand by Coupling of Hexa-2,4-diyne and Hex-2-yn-4-en-4-yl Ligands onto a Triruthenium Cluster Core
Cabeza, Javier A.; del Río, Ignacio; García-Granda, Santiago; Moreno, Marta; Riera, Víctor; Organometallics 20 (2001) 4973–; doi:10.1021/om010478r

data_4077388
_publ_section_title
;
 Formation of a Diynedienyl Ligand by Coupling of Hexa-2,4-diyne and
 Hex-2-yn-4-en-4-yl Ligands onto a Triruthenium Cluster Core
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4973
_journal_paper_doi               10.1021/om010478r
_journal_volume                  20
_journal_year                    2001
_chemical_compound_source
;
 Synthesis. Suitable crystals were obtained by 
gas-liquid difussion
 of pentanes into a 1,2-dichloroethane
solution of the compound at room temperature
;
_chemical_formula_sum            'C26 H22 Cl N2 O7 Ru3'
_chemical_formula_weight         813.12
_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_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                 108.310(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.087(2)
_cell_length_b                   10.3301(6)
_cell_length_c                   16.6929(9)
_cell_measurement_reflns_used    12088
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.076
_cell_measurement_theta_min      1.473
_cell_volume                     5744.1(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16417
_diffrn_reflns_theta_full        69.95
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    13.867
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'xabs2 (Parkin et al., 1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                3817
_reflns_number_total             5104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010478r.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5744.0(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077388