Triruthenium Alkylidyne Cluster Complexes [H~2~Ru~3~(CO)~9~(μ~3~-C<i>X</i>)] (<i>X</i> = Pyridine, 4-Ethylpyridine)
Wong, W.-T.; Wong, W.-Y.; Acta Crystallographica Section C 51 (1995) 57–60; doi:10.1107/S010827019400555X

data_2010388
_publ_section_title
;
 Triruthenium Alkylidyne Cluster Complexes
 [H~2~Ru~3~(CO)~9~(\m~3~-C<i>X</i>)] (<i>X</i> = Pyridine,
 4-Ethylpyridine)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              57
_journal_page_last               60
_journal_paper_doi               10.1107/S010827019400555X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H11 N1 O9 Ru3'
_chemical_formula_sum            'C17 H11 N O9 Ru3'
_chemical_formula_weight         676.49
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.971(2)
_cell_length_b                   11.034(2)
_cell_length_c                   18.100(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     2191.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2221
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.05
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       block
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.705
_refine_ls_goodness_of_fit_obs   1.394
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2046
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2046
_reflns_number_total             2221
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            mu1090.cif
_cod_data_source_block           mu1090_structure_2_of_2
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2191.0(14)
_cod_original_formula_sum        'C17 H11 N1 O9 Ru3'
_cod_database_code               2010388