Bis(β-diketonate) ligands for the synthesis of bimetallic complexes of Ti^III^, V^III^, Mn^III^ and Fe^III^ with a triple-helix structure
Grillo, Vincent A.; Seddon, Elisa J.; Grant, Craig M.; Aromí, Guillem; Bollinger, John C.; Folting, Kirsten; Christou, George; Chemical Communications  (1997) 1561–1562; doi:10.1039/A702971C

data_5000373
_publ_section_title
;
 Bis(\b-diketonate) ligands for the synthesis of bimetallic complexes of
 Ti^III^, V^III^, Mn^III^ and Fe^III^ with a triple-helix structure
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1561
_journal_page_last               1562
_journal_paper_doi               10.1039/A702971C
_journal_year                    1997
_chemical_formula_sum            'C72 H48 O12 Ti2'
_chemical_formula_weight         1200.90
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.5960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.924(3)
_cell_length_b                   17.721(2)
_cell_length_c                   18.870(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5906.7(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_sigmaI/netI    0.1975
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7963
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.336
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             2480
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.947
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_obs          0.0645
_refine_ls_shift/esd_max         -0.022
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l]
 where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_wR_factor_all         0.1447
_refine_ls_wR_factor_obs         0.1030
_reflns_number_observed          1689
_reflns_number_total             3865
_reflns_observed_criterion       >2sigma(I)
_cod_database_code               5000373