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_2006894
_publ_section_title
;
 Di-\m-acetato-bis[dicarbonyl(pyrazole)ruthenium(I)] and
 Di-\m-acetato-bis[dicarbonyl(3,5-dimethylpyrazole)ruthenium(I)]
;
_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 (C5 H8 N2)2 (C O)4]'
_chemical_formula_moiety         'C9 H11 N2 O4 Ru'
_chemical_formula_sum            'C18 H22 N4 O8 Ru2'
_chemical_formula_weight         624.54
_chemical_name_systematic
;
Di-u-acetatobis(dicarbonyl(3,5-dimethylpyrazole)ruthenium(I))
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'B -2 -2b'
_symmetry_space_group_name_H-M   'B b 21 m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2920(10)
_cell_length_b                   13.7310(10)
_cell_length_c                   18.639(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      14.78
_cell_volume                     2378.1(4)
_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    0.0209
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1853
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1989)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       lump
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.848
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_goodness_of_fit_obs   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.198
_refine_ls_restrained_S_obs      1.241
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          .050
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1137P)^2^+3.8418P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.169
_refine_ls_wR_factor_obs         .168
_reflns_number_observed          1705
_reflns_number_total             1853
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1175.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1137P)^2^+3.8418P] 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^)+(0.1137P)^2^+3.8418P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2378.2(4)
_cod_database_code               2006894