Stepwise construction of mono-, di- and tri-nuclear 2 ? 1, 1 ? 2, 2 ? 3 ligand ? mixed-metal complexes using a bis-tridentate bridging ligand
Hazell, Alan; Hazell, Rita; McKenzie, Christine J.; Nielsen, Lars Preuss; Dalton Transactions  (2003) 2203–; doi:10.1039/b212624a

data_7012644
_publ_section_title
;
 Stepwise construction of mono-, di- and tri-nuclear 2 ? 1, 1 ? 2, 2 ?
 3 ligand ? mixed-metal complexes using a bis-tridentate bridging
 ligand
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2203
_journal_paper_doi               10.1039/b212624a
_journal_year                    2003
_chemical_formula_moiety         'C60 H56 N12 Ru, 2(F6 P)'
_chemical_formula_sum            'C60 H56 F12 N12 P2 Ru'
_chemical_formula_weight         1336.18
_chemical_name_common            (Ru(1,4-tppb)2)(PF6)2
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   25.578(1)
_cell_length_b                   27.030(1)
_cell_length_c                   35.028(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.1
_cell_volume                     24217.4(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                  
ORTEP-III (Burnett & Johnson, 1996), KRYSTAL                    
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                  
SIR97 (Altomare et al., 1997) KRYSTAL                           
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67793
_diffrn_reflns_reduction_process 67793
_diffrn_reflns_theta_max         27.8
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             10912
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.98(4)
_refine_diff_density_min         -0.62(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.0019
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;                                  
1/{[\s~cs~(F^2^)+B +(1 +A)F^2^]^1/2^-|F|}^2^                          
where A = 0.03, B = 3.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                4565
_reflns_number_total             6779
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b212624a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 45 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        24217(2)
_cod_original_sg_symbol_H-M      'F d d d '
_cod_database_code               7012644