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_7027950
_publ_section_title
;
 Structure, covalence and spin polarisation in
 tris(acetylacetonato)ruthenium(III) studied by X-ray and polarised
 neutron diffraction&#x200A;&#x2020;
;
_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                 99.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.758(2)
_cell_length_b                   7.4100(10)
_cell_length_c                   16.095(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    10.5(5)
_cell_measurement_theta_max      15.45
_cell_measurement_theta_min      14
_cell_volume                     1619.1(4)
_computing_cell_refinement       'Siemens P3/P4-PC software, rev. 4.27, 1991'
_computing_data_collection       'Locally written program'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'SHELXTL, 1981, Rev. 3'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10.5(5)
_diffrn_measurement_device       'Huber 512'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12357
_diffrn_reflns_theta_max         48.75
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_correction_T_min  0.7519
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       'Rectangular Prism'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00051(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_all   1.163
_refine_ls_goodness_of_fit_obs   1.173
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_restrained_S_obs      1.173
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.328
_refine_ls_shift/esd_mean        0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+1.2931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0677
_refine_ls_wR_factor_obs         0.0640
_reflns_number_observed          5798
_reflns_number_total             6359
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c706681sup1.cif
_cod_data_source_block           heruacac
_cod_depositor_comments
;
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^)+(0.0226P)^2^+1.2931P] 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^)+(0.0226P)^2^+1.2931P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027950