First examples of extended structures based on {PMo(12)Sb(2)O(40)} polyoxoanions.
Shi, Shu-Yun; Sun, Ying-Hua; Chen, Yan; Xu, Jia-Ning; Cui, Xiao-Bing; Wang, Yan; Wang, Guo-Wu; Yang, Guang-Di; Xu, Ji-Qing; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1389–1394; doi:10.1039/b918631j

data_7024576
_publ_section_title
;
 First examples of extended structures based on {PMo(12)Sb(2)O(40)}
 polyoxoanions.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1389
_journal_page_last               1394
_journal_paper_doi               10.1039/b918631j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C6 H28 Mo12 N4 Ni O44 P Sb2'
_chemical_formula_weight         2344.78
_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                79.31(3)
_cell_angle_beta                 79.82(3)
_cell_angle_gamma                68.59(3)
_cell_formula_units_Z            1
_cell_length_a                   9.791(2)
_cell_length_b                   10.617(2)
_cell_length_c                   11.905(2)
_cell_measurement_reflns_used    6308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0400
_cell_measurement_theta_min      2.2503
_cell_volume                     1124.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker smart apex II diffractometer'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9458
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.965
_exptl_absorpt_correction_T_max  0.2870
_exptl_absorpt_correction_T_min  0.1176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1093
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00027(12)
_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   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+8.4784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3974
_reflns_number_total             4400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918631j.txt
_cod_data_source_block           k2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024576