Heterometallic cobalt(II)-titanium(IV) oxo cages; key building blocks for hybrid materials.
Eslava, Salvador; Hengesbach, Frank; McPartlin, Mary; Wright, Dominic S.; Chemical communications (Cambridge, England) 46 (2010) 4701–4703; doi:10.1039/c0cc00016g

data_7112838
_publ_section_title
;
 Heterometallic cobalt(II)-titanium(IV) oxo cages; key building blocks for
 hybrid materials.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4701
_journal_page_last               4703
_journal_paper_doi               10.1039/c0cc00016g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C38 H95 Cl Co O24 Ti7'
_chemical_formula_sum            'C38 H95 Cl Co O24 Ti7'
_chemical_formula_weight         1365.82
_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                77.100(1)
_cell_angle_beta                 87.298(1)
_cell_angle_gamma                72.081(1)
_cell_formula_units_Z            2
_cell_length_a                   12.0624(1)
_cell_length_b                   13.6868(1)
_cell_length_c                   20.1758(3)
_cell_measurement_reflns_used    111033
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.00
_cell_volume                     3088.54(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80300
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         23022
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      4.179
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0557P)^2^+1.0003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                13330
_reflns_number_total             23022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00016g.txt
_cod_data_source_block           dw0936
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112838