Ferromagnetic interactions in Ru(III)-nitronyl nitroxide radical complex: a potential 2p4d building block for molecular magnets.
Pointillart, Fabrice; Bernot, Kevin; Sorace, Lorenzo; Sessoli, Roberta; Gatteschi, Dante; Dalton transactions (Cambridge, England : 2003)  (2007) 2689–2695; doi:10.1039/B701657C

data_7005387
_publ_section_title
;
 Ferromagnetic interactions in Ru(III)-nitronyl nitroxide radical
 complex: a potential 2p4d building block for molecular magnets.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2689
_journal_page_last               2695
_journal_paper_doi               10.1039/B701657C
_journal_year                    2007
_chemical_formula_moiety         '(C46 H45 N5 O4 P Ru),(Cl O4),2(O)'
_chemical_formula_sum            'C46 H45 Cl N5 O10 P Ru'
_chemical_formula_weight         995.38
_chemical_name_systematic
;
?
;
_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                112.120(4)
_cell_angle_beta                 93.650(5)
_cell_angle_gamma                100.473(6)
_cell_formula_units_Z            4
_cell_length_a                   15.492(4)
_cell_length_b                   18.354(5)
_cell_length_c                   19.038(6)
_cell_measurement_reflns_used    35387
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      3.82
_cell_volume                     4879(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1335
_diffrn_reflns_av_sigmaI/netI    0.3137
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35387
_diffrn_reflns_theta_full        21.72
_diffrn_reflns_theta_max         21.72
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    0.46827
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'abspack(Crysalis RED,Oxford diffraction Ltd.)'
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         11427
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.2252
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                3466
_reflns_number_total             11427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B701657C.txt
_cod_data_source_block           RusalenNITpPy
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7005387