A facile route to hetero-bimetallic Ti(iv)-alkali metal calix[4]arene complexes
Petrella, Antonella J.; Craig, Donald C.; Lamb, Robert N.; Raston, Colin L.; Roberts, Nicholas K.; Dalton Transactions  (2003) 4590–; doi:10.1039/b310635g

data_7013622
_publ_section_title
;
 A facile route to hetero-bimetallic Ti(iv)-alkali metal calix[4]arene
 complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4590
_journal_paper_doi               10.1039/b310635g
_journal_year                    2003
_chemical_formula_moiety         'C44 H53 K O5 Ti,11(C H4 O)'
_chemical_formula_sum            'C55 H97 K O16 Ti'
_chemical_formula_weight         1101.4
_space_group_IT_number           97
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 2'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.558(3)
_cell_length_b                   15.558(3)
_cell_length_c                   26.922(8)
_cell_measurement_temperature    150
_cell_volume                     6517(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2208
_diffrn_reflns_theta_max         22.6
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2384.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1753
_refine_ls_R_factor_gt           0.125
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.176
_reflns_number_gt                1753
_reflns_number_total             2163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b310635g.txt
_cod_data_source_block           AJP5
_cod_original_cell_volume        6517(4)
_cod_database_code               7013622