Encapsulation of a ‘naked’ Br− anion in a polyoxotitanate host
Lv, Yaokang; Willkomm, Janina; Steiner, Alexander; Gan, Lihua; Reisner, Erwin; Wright, Dominic S.; Chemical Science 3 (2012) 2470–; doi:10.1039/c2sc20193c

data_1556344
_publ_section_title
;
 Encapsulation of a &#x2018;naked&#x2019; Br&#x2212; anion in a
 polyoxotitanate host
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2470
_journal_paper_doi               10.1039/c2sc20193c
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C108 H253 Br7 Co6 O75 Ti27'
_chemical_formula_weight         4958.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.8831(4)
_cell_length_b                   20.6857(3)
_cell_length_c                   20.2699(3)
_cell_measurement_temperature    140(2)
_cell_volume                     10004.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49182
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  0.8195
_exptl_absorpt_correction_T_min  0.5491
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         12991
_refine_ls_number_restraints     3888
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1385P)^2^+62.5701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                9432
_reflns_number_total             12991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20193c.txt
_cod_data_source_block           dw1206
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1556344