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_7013621
_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         'C51 H67 Cs O8 Ti,4(C H4 O)'
_chemical_formula_sum            'C55 H83 Cs O12 Ti'
_chemical_formula_weight         1117.1
_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
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 105.12(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.622(5)
_cell_length_b                   22.248(7)
_cell_length_c                   21.168(7)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.97
_cell_volume                     6193(4)
_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      273(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  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29958
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344.0
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     171
_refine_ls_number_reflns         6178
_refine_ls_R_factor_gt           0.061
_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         0.093
_reflns_number_gt                6178
_reflns_number_total             7399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b310635g.txt
_cod_data_source_block           4
_cod_original_cell_volume        6193(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7013621