Facile Changes in Bonding Modes of Azulene in Di- and Triruthenium Clusters upon Interaction with CO
A. J. Arce; Y. De Sanctis; E. Galarza; M. T. Garland; R. Gobetto; R. Machado; J. Manzur; A. Russo; E. Spodine; M. J. Stchedroff; Organometallics 20 (2001) 359–362; doi:10.1021/om000268z

data_4063189
_publ_section_title
;
 Facile Changes in Bonding Modes of Azulene in Di- and Triruthenium
 Clusters upon Interaction with CO
;
_journal_name_full               Organometallics
_journal_page_first              359
_journal_page_last               362
_journal_paper_doi               10.1021/om000268z
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C15 H8 O5 Ru2'
_chemical_formula_weight         475.35
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                80.04(2)
_cell_angle_beta                 74.95(2)
_cell_angle_gamma                61.56(2)
_cell_formula_units_Z            2
_cell_length_a                   7.897(2)
_cell_length_b                   8.115(2)
_cell_length_c                   13.434(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     729.7(3)
_computing_cell_refinement       'P3/P4-PC (Siemens,1991)'
_computing_data_collection       'P3/P4-PC (Siemens,1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  'XCIF in SHELXTL/PC (Sheldrick, 1993)'
_computing_structure_refinement  'XL in SHELXTL/PC (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m Diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2706
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        2
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_meas      ?
_exptl_crystal_description       paralelepiped
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_obs          0.0230
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0582
_refine_ls_wR_factor_obs         0.0446
_reflns_number_observed          2342
_reflns_number_total             2706
_reflns_observed_criterion       >2sigma(I)
_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.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (63
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063189