Order‒disorder character and twinning in the structure of a new synthetic titanosilicate: (Ba,Sr)~4~Ti~6~Si~4~O~24~·H~2~O
Cadoni, Marcella; Bloise, Andrea; Ferraris, Giovanni; Merlino, Stefano; Acta Crystallographica Section B 64 (2008) 669–675; doi:10.1107/S0108768108032631

data_2104258
_publ_section_title
;
 Order--disorder character and twinning in the structure of a new
 synthetic titanosilicate: (Ba,Sr)~4~Ti~6~Si~4~O~24~&#x00B7;H~2~O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               675
_journal_paper_doi               10.1107/S0108768108032631
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Ba3.2 H2 O25 Si4 Sr0.8 Ti6'
_chemical_formula_weight         1311.36
_chemical_name_common
'Tetrabarium Hexatitanium Tetrasilicate Monohydrate'
_chemical_name_systematic
'Tetrabarium Hexatitanium Tetrasilicate Monohydrate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 105.99(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.906(2)
_cell_length_b                   16.719(6)
_cell_length_c                   10.724(5)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.22
_cell_volume                     1017.9(7)
_computing_molecular_graphics    'ATOMS 6.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1978
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10045
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    10.459
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.3547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'opaque grey'
_exptl_crystal_density_diffrn    4.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.873
_refine_diff_density_min         -2.786
_refine_ls_extinction_coef       0.0039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.786
_refine_ls_shift/su_mean         0.077
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1034P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                1089
_reflns_number_total             2476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ck5034.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'H2 Ba3.20 O25 Si4 Sr0.80 Ti6'
_cod_database_code               2104258
_cod_database_fobs_code          2104258