Oxodienyl/Alkyne Coupling Reactions in Half-Open Ruthenocenes(II) and Related Species of Ru(IV)
Sánchez-Castro, M. Esther; Ramirez-Monroy, Armando; Paz-Sandoval, M. Angeles; Organometallics 24 (2005) 2875–; doi:10.1021/om050018o

data_4075794
_publ_contact_author
;     Angeles Paz-Sandoval
       
      Departamento de Qu\'imica
      Centro de Investigaci\'on y de Estudios Avanzados
      del Instituto Polit\'ecnico Nacional
      Apartado Postal 14-740
      07000 M\'exico, D.F.
      M\'exico
;
_publ_section_title
;
 Oxodienyl/Alkyne Coupling Reactions in Half-Open Ruthenocenes(II) and
 Related Species of Ru(IV)
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2875
_journal_paper_doi               10.1021/om050018o
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C44 H45 O1.5 Ru'
_chemical_formula_weight         698.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                74.28(2)
_cell_angle_beta                 82.94(2)
_cell_angle_gamma                69.57(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8991(10)
_cell_length_b                   10.9444(10)
_cell_length_c                   17.9392(10)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1752.3(4)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'JANA98 (Petricek Vaclav, 1998)'
_computing_molecular_graphics    'Diamond 2.1e(Crystalimpact, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6497
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.46
_diffrn_standards_interval_time  0
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.485
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2589
_reflns_number_total             6497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050018osi20050316_110511.cif
_cod_data_source_block           compound9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1752.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H45 O1.50 Ru'
_cod_database_code               4075794