Synthesis, Structural Characterization, and Catalytic Performance of Dititanium-Substituted γ-Keggin Silicotungstate
Goto, Yuya; Kamata, Keigo; Yamaguchi, Kazuya; Uehara, Kazuhiro; Hikichi, Shiro; Mizuno, Noritaka; Inorganic Chemistry 45 (2006) 2347–2356; doi:10.1021/ic052179q

data_1101219
_publ_section_title
;
 Synthesis, Structural Characterization, and Catalytic Performance of
 Dititanium-Substituted \g-Keggin Silicotungstate
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2347
_journal_page_last               2356
_journal_paper_doi               10.1021/ic052179q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C258 H579 N17 O156 Si4 Ti8 W40'
_chemical_formula_weight         14265.94
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2005-10-26T15:24:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.166
_cell_length_b                   38.497
_cell_length_c                   37.405
_cell_measurement_temperature    293(2)
_cell_volume                     41998.1
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30698
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    11.132
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             26744
_refine_diff_density_max         1.835
_refine_diff_density_min         -2.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.093(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         30698
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                25900
_reflns_number_total             30698
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P ? ? ?'
_cod_database_code               1101219