Reactions of Ruthenium Bipyridine Catalyst Precursors: Synthetic, Structural, and Theoretical Studies on Ruthenium Mono(bipyridine) Carbonyls in Ethylene Glycol Solutions
Matti Haukka; Pipsa Hirva; Saija Luukkanen; Mirja Kallinen; Markku Ahlgrén; Tapani A. Pakkanen; Inorganic Chemistry 38 (1999) 3182–3189; doi:10.1021/ic981266y

data_4322100
_publ_contact_author
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        Matti Haukka
        Department of Chemistry
        University of Joensuu
        PO Box 111, FIN-80101
        Finland
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_publ_contact_author_email       matti.haukka@joensuu.fi
_publ_contact_author_fax         358-13-2513344
_publ_contact_author_phone       358-13-2513345
_publ_section_title
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 Reactions of Ruthenium Bipyridine Catalyst Precursors: Synthetic,
 Structural, and Theoretical Studies on Ruthenium Mono(bipyridine)
 Carbonyls in Ethylene Glycol Solutions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3182
_journal_page_last               3189
_journal_paper_doi               10.1021/ic981266y
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C12 H9 Cl N2 O2 Ru'
_chemical_formula_weight         349.73
_chemical_name_common            Ru(bpy)(CO)2ClH
_chemical_name_systematic
; 
 ? 
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_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                89.20(3)
_cell_angle_beta                 81.37(3)
_cell_angle_gamma                81.20(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3871(10)
_cell_length_b                   8.132(2)
_cell_length_c                   12.693(3)
_cell_measurement_temperature    293(2)
_cell_volume                     644.1(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski, Minor, 1997)'
_computing_data_collection       'kcd (Nonius B.V., 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski, Minor, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       phi-scan
_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    0.0374
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.418
_exptl_crystal_colour            'Brownish yellow'
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0055(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.2687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                1853
_reflns_number_total             2126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981266y_3.cif
_cod_data_source_block           Ru(bpy)(CO)2ClH
_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^)+(0.0222P)^2^+0.2687P] 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^)+(0.0222P)^2^+0.2687P] 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        644.2(2)
_cod_database_code               4322100