2:1 Ba/Ti(iv) Heterobimetallic complex based on two calix[6]arenes
Petrella, Antonella J.; Roberts, Nicholas K.; Craig, Donald C.; Raston, Colin L.; Lamb, Robert N.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2288–2289; doi:10.1039/b302346j

data_7113436
_publ_section_title
;
 2:1 Ba/Ti(iv) Heterobimetallic complex based on two calix[6]arenes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2288
_journal_page_last               2289
_journal_paper_doi               10.1039/b302346j
_journal_year                    2003
_chemical_formula_moiety
'C66 H80 Ba Ti0.5 O6,1.25(C H2 Cl2),3(C H4 O)'
_chemical_formula_sum            'C70.25 H94.5 Ba Cl2.5 O9 Ti0.5'
_chemical_formula_weight         1332.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.936(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.674(3)
_cell_length_b                   14.360(3)
_cell_length_c                   33.624(7)
_cell_measurement_temperature    150
_cell_volume                     6979(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  0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69102
_diffrn_reflns_theta_max         28.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2790.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.84
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     315
_refine_ls_number_reflns         11154
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.008
_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         0.060
_reflns_number_gt                11154
_reflns_number_total             16640
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             7104779
_cod_data_source_file            b302346j.txt
_cod_data_source_block           AJP8
_cod_original_cell_volume        6979(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7113436