Tetravalent Metal Complexation by Keggin and Lacunary Phosphomolybdate Anions
Roy Copping; Leif Jonasson; Andrew J. Gaunt; Dennis Drennan; David Collison; Madeleine Helliwell; Ross J. Pirttijarvi; Chris J. Jones; Anne Huguet; David C. Apperley; Nikolas Kaltsoyannis; Iain May; Inorganic Chemistry 47 (2008) 5787–5798; doi:10.1021/ic800101t

data_4305258
_publ_contact_author
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    Roy Copping and Mark J. Sarsfield
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_publ_section_title
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Tetravalent Metal Complexation by Keggin and Lacunary Phosphomolybdate
Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5787
_journal_page_last               5798
_journal_paper_doi               10.1021/ic800101t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'H84 Mo22 N10 O100 P2 Th'
_chemical_formula_weight         4229.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.665(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.507(7)
_cell_length_b                   13.024(3)
_cell_length_c                   19.543(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.68
_cell_volume                     8455(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31840
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    5.077
_exptl_absorpt_correction_T_max  0.6375
_exptl_absorpt_correction_T_min  0.2763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7992
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         12.923
_refine_diff_density_min         -4.454
_refine_diff_density_rms         0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+11211.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3721
_refine_ls_wR_factor_ref         0.3767
_reflns_number_gt                7030
_reflns_number_total             8553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800101t-file002_2.cif
_cod_data_source_block           thnew2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4305258