Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-tetracarbonylbis(pyridyl-2-yl-κ<i>N</i>-amine)diruthenium(I)(<i>Ru</i>—<i>Ru</i>)
Reto Dorta; Georg Süss-Fink; Helen Stoeckli-Evans; Acta Crystallographica Section E 60 (2004) m1397–m1399; doi:10.1107/S160053680402166X

data_2204294
_publ_section_title
Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-tetracarbonylbis(pyridyl-2-yl-\k<i>N</i>-amine)diruthenium(I)(<i>Ru</i>---<i>Ru</i>)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1397
_journal_page_last               m1399
_journal_paper_doi               10.1107/S160053680402166X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ru2 (C2 H3 O2)2 (C5 H6 N2)2 (C O)4]'
_chemical_formula_moiety         'C18 H18 N4 O8 Ru2'
_chemical_formula_sum            'C18 H18 N4 O8 Ru2'
_chemical_formula_weight         620.50
_chemical_name_systematic
;
Di-\m-acetato-\k^4^O:O'-tetracarbonylbis(pyridyl-2-yl-\kN-
amine)diruthenium(I)(Ru---Ru)
;
_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-97
_cell_angle_alpha                83.82(2)
_cell_angle_beta                 78.925(17)
_cell_angle_gamma                76.881(15)
_cell_formula_units_Z            2
_cell_length_a                   9.3027(15)
_cell_length_b                   9.952(2)
_cell_length_c                   12.474(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      14.0
_cell_volume                     1101.3(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics
'PLATON  (Spek, 2003) and MERCURY (Bruno et al., 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe AED2 four-circle'
_diffrn_measurement_method       2\q/\w
_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    0.0195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4092
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DELrefABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.3224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                3678
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ci6437.cif
_cod_data_source_block           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.

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

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_database_code               2204294
_cod_database_fobs_code          2204294