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_7012643
_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_sum            'C60 H80 B4 Cu2 F28 N12 O12 P2 Ru'
_chemical_formula_weight         2026.81
_chemical_name_common
; 
(Cu2Ru(tpbd)2(H2O)4)(BF4)4(PF6)2,8H2O
;
_chemical_name_systematic
;                                   
?                   
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.000
_cell_angle_beta                 132.337(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   30.059(6)
_cell_length_b                   17.996(4)
_cell_length_c                   20.338(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    120
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      2.3
_cell_volume                     8132(3)
_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 scans 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  0.132
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55898
_diffrn_reflns_reduction_process 55898
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.5(2)
_refine_diff_density_min         -1.9(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.21
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;                                   
w= 1/{8.0+[\s~cs~(F^2^)+1.10F^2^]^1/2^- |F|}^2^  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.28
_reflns_number_gt                5037
_reflns_number_total             9297
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b212624a.txt
_cod_data_source_block           rucu-3a'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7012643