Structure, covalence and spin polarisation in tris(acetylacetonato)ruthenium(III) studied by X-ray and polarised neutron diffraction †
Reynolds, Philip A.; Cable, Joe W.; Sobolev, Alexander N.; Figgis, Brian N.; Journal of the Chemical Society, Dalton Transactions  (1998) 559–; doi:10.1039/a706681c

data_7027949
_publ_section_title
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 Structure, covalence and spin polarisation in
 tris(acetylacetonato)ruthenium(III) studied by X-ray and polarised
 neutron diffraction&#x200A;&#x2020;
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_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              559
_journal_paper_doi               10.1039/a706681c
_journal_year                    1998
_chemical_formula_structural     Ru(acac)3
_chemical_formula_sum            'C15 H21 O6 Ru'
_chemical_formula_weight         398.39
_chemical_name_systematic        'Tris(acetylacetonato)ruthenium (III)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.819(4)
_cell_length_b                   7.442(2)
_cell_length_c                   16.137(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      14.0
_cell_volume                     1638.0(8)
_computing_data_reduction        PROFIT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2theta/omega
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7433
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.8062
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       'Rectangular Prism'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .842
_refine_diff_density_min         -1.570
_refine_diff_density_rms         .079
_refine_ls_extinction_coef       0.0004(2)
_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_all   1.107
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         -0.378
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+2.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0723
_refine_ls_wR_factor_obs         0.0688
_reflns_number_observed          3338
_reflns_number_total             3782
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c706681sup1.cif
_cod_data_source_block           ltruacac
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+2.2712P] 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^)+(0.0181P)^2^+2.2712P] 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027949