Syntheses, molecular structures and pH-dependent monomer‒dimer equilibria of Dawson α2-monotitanium(iv)-substituted polyoxometalates
Yoshida, Shoko; Murakami, Hideyuki; Sakai, Yoshitaka; Nomiya, Kenji; Dalton Transactions  (2008) 4630–; doi:10.1039/b802410c

data_7004079
_publ_section_title
;
 Syntheses, molecular structures and pH-dependent monomer--dimer
 equilibria of Dawson \a2-monotitanium(iv)-substituted polyoxometalates
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              4630
_journal_paper_doi               10.1039/b802410c
_journal_year                    2008
_chemical_formula_sum            'H114 O173 P4 Ti2 W34'
_chemical_formula_weight         9353.49
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.70(3)
_cell_angle_beta                 93.18(3)
_cell_angle_gamma                109.58(3)
_cell_formula_units_Z            2
_cell_length_a                   17.755(4)
_cell_length_b                   20.345(4)
_cell_length_c                   23.784(5)
_cell_measurement_temperature    90(2)
_cell_volume                     7423(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            99081
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    26.497
_exptl_absorpt_correction_T_max  0.6193
_exptl_absorpt_correction_T_min  0.1432
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    4.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             8236
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         5.511
_refine_diff_density_min         -4.101
_refine_diff_density_rms         0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1918
_refine_ls_number_reflns         36786
_refine_ls_number_restraints     4266
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+38.2375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                29248
_reflns_number_total             36786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802410c.txt
_cod_data_source_block           syo04-squ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        7423(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004079