A heterobimetallic K2Ti2 complex incorporating two calix[5]arenes: A diverse array of metal - ligand interplay
Robert Norman Lamb; Donald C. Craig; Antonella J. Petrella; Colin Raston; Nicholas K. Roberts; Chemical communications (Cambridge, England)  (2003) –; doi:10.1039/b304449a

data_7103773
_publ_section_title
;
A heterobimetallic K2Ti2 complex incorporating two
calix[5]arenes: A diverse array of metal - ligand interplay
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b304449a
_journal_year                    2003
_chemical_formula_moiety
'C120 H144 K2 O15 Ti2,4(C H2 Cl2),1.5(C4 H8 O),C H4 O,H2 O'
_chemical_formula_sum            'C131 H170 Cl8 K2 O18.5 Ti2'
_chemical_formula_weight         2498.4
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                85.914(2)
_cell_angle_beta                 70.719(2)
_cell_angle_gamma                74.888(2)
_cell_formula_units_Z            2
_cell_length_a                   17.118(2)
_cell_length_b                   18.018(3)
_cell_length_c                   25.197(4)
_cell_measurement_temperature    294
_cell_volume                     7081(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  0.036
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70005
_diffrn_reflns_theta_max         27.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2644.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.10
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     669
_refine_ls_number_reflns         19339
_refine_ls_R_factor_gt           0.110
_refine_ls_shift/su_max          0.142
_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         0.174
_reflns_number_gt                19339
_reflns_number_total             30702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b304449a.txt
_cod_data_source_block           AJP7
_cod_database_code               7103773