Selective 1,3-complexation of p-(t)Bu-calix[4]arene by [TiCp(2)Me(2)].
Petrella, Antonella J; Roberts, Nicholas K; Craig, Donald C; Raston, Colin L; Lamb, Robert N; Chemical communications (Cambridge, England)  (2004) 64–65; doi:10.1039/b309455c

data_7102385
_publ_section_title
;
 Selective 1,3-complexation of p-(t)Bu-calix[4]arene by [TiCp(2)Me(2)].
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              64
_journal_page_last               65
_journal_paper_doi               10.1039/b309455c
_journal_year                    2004
_chemical_formula_moiety
'0.5(C66 H78 O4 Ti2),0.5(C66 H78 O4 Ti2),3(C7 H8),0.5(H2 O)'
_chemical_formula_sum            'C87 H103 O4.5 Ti2'
_chemical_formula_weight         1316.6
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 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            8
_cell_length_a                   21.0123(4)
_cell_length_b                   21.0224(3)
_cell_length_c                   38.6495(6)
_cell_measurement_temperature    100
_cell_volume                     17072.6(5)
_computing_cell_refinement       'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_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      100(2)
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            105317
_diffrn_reflns_theta_max         27.5
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.02
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5640.0
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     300
_refine_ls_number_reflns         8287
_refine_ls_R_factor_gt           0.119
_refine_ls_shift/su_max          0.134
_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         0.159
_reflns_number_gt                8287
_reflns_number_total             9685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b309455c.txt
_cod_data_source_block           AJP16
_cod_database_code               7102385