<i>fac</i>-Tricarbonyldichloro(tetrahydrofuran)ruthenium(II)
Gray, G. M.; Duffey, C. H.; Acta Crystallographica Section C 52 (1996) 861–863; doi:10.1107/S0108270195015174

data_2004697
_publ_section_title
;
 <i>fac</i>-Tricarbonyldichloro(tetrahydrofuran)ruthenium(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              861
_journal_page_last               863
_journal_paper_doi               10.1107/S0108270195015174
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ru Cl2 (C O)3 (C4 H8 O)]'
_chemical_formula_sum            'C7 H8 Cl2 O4 Ru'
_chemical_formula_weight         328.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'IntTabC Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 96.999(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0904(9)
_cell_length_b                   18.414(4)
_cell_length_c                   9.940(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     1106.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  MolEN
_computing_structure_solution    'MolEN (Fair, 1990)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3399
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.8630
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.400
_refine_ls_extinction_coef       5.8363E-8
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment
'H atoms placed in calculated positions, riding on heavy atoms'
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1591
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1591
_reflns_number_total             2618
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            bk1187.cif
_cod_data_source_block           bk1187a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004697