Di-μ-acetato-bis[dicarbonyl(pyrazole)ruthenium(I)] and Di-μ-acetato-bis[dicarbonyl(3,5-dimethylpyrazole)ruthenium(I)]
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Huang, Chao-Hao; Tung, Shu-Fang; Shiu, Kom-Bei; Acta Crystallographica Section C 53 (1997) 1782–1784; doi:10.1107/S0108270197012274

data_2006893
_publ_section_title
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 Di-\m-acetato-bis[dicarbonyl(pyrazole)ruthenium(I)] and
 Di-\m-acetato-bis[dicarbonyl(3,5-dimethylpyrazole)ruthenium(I)]
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1782
_journal_page_last               1784
_journal_paper_doi               10.1107/S0108270197012274
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ru2 (C2 H3 O2)2 (C3 H4 N2)2 (C O )4]'
_chemical_formula_moiety         'C14 H14 N4 O8 Ru2'
_chemical_formula_sum            'C14 H14 N4 O8 Ru2'
_chemical_formula_weight         568.43
_chemical_name_systematic
;
Di-\m-acetatobis(dicarbonyl(pyrazole)ruthenium(I))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.020(10)
_cell_angle_beta                 100.32(2)
_cell_angle_gamma                111.330(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3320(10)
_cell_length_b                   9.5240(10)
_cell_length_c                   13.539(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.86
_cell_measurement_theta_min      9.48
_cell_volume                     982.1(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4516
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1989)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       pillar
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_obs          .024
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.6013P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.060
_refine_ls_wR_factor_obs         .059
_reflns_number_observed          3947
_reflns_number_total             4516
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1175.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.6013P] 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^)+(0.0292P)^2^+0.6013P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        982.0(2)
_cod_database_code               2006893