Heterometallic Ti(IV)-Ru(II) and Ti(IV)-Re(I) sulfato complexes containing the Kläui tripodal ligand [(eta5-C5H5)Co{P(O)(OEt)2}3]-.
Yi, Xiao-Yi; Sung, Herman H. Y.; Zhang, Qian-Feng; Williams, Ian D.; Leung, Wa-Hung; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5737–5741; doi:10.1039/c001604g

data_7025541
_publ_section_title
;
 Heterometallic Ti(IV)-Ru(II) and Ti(IV)-Re(I) sulfato complexes
 containing the Kl\"aui tripodal ligand [(eta5-C5H5)Co{P(O)(OEt)2}3]-.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5737
_journal_page_last               5741
_journal_paper_doi               10.1039/c001604g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C125 H210 Co6 F6 N2 O94.25 P18 Re3 S5 Ti6'
_chemical_formula_weight         5280.29
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.3796(3)
_cell_length_b                   20.5345(2)
_cell_length_c                   31.9948(3)
_cell_measurement_reflns_used    23917
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.42
_cell_measurement_theta_min      2.53
_cell_volume                     21460.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            67599
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    11.062
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10604
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2295
_refine_ls_number_reflns         37231
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                24796
_reflns_number_total             37231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001604g.txt
_cod_data_source_block           yxy160
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        21460.0(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025541