Two-Dimensional Lanthanide Heteropolyvanadates of Manganese(IV) and Nickel(IV) Containing Two Types of Heteropoly Anions with 1:13 and 1:12 Stoichiometry
Liu, Shuxia; Li, Dehui; Xie, Linhua; Cheng, Haiyan; Zhao, Xinyu; Su, Zhongmin; Inorganic Chemistry 45 (2006) 8036–8040; doi:10.1021/ic060623z

data_4332652
_publ_section_title
;
 Two-Dimensional Lanthanide Heteropolyvanadates of Manganese(IV) and
 Nickel(IV) Containing Two Types of Heteropoly Anions with 1:13 and 1:12
 Stoichiometry
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8036
_journal_page_last               8040
_journal_paper_doi               10.1021/ic060623z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'H117 Ni2 O134 Pr6 V25'
_chemical_formula_weight         4498.32
_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                88.6390(10)
_cell_angle_beta                 80.3420(10)
_cell_angle_gamma                89.7060(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2461(5)
_cell_length_b                   16.0084(6)
_cell_length_c                   27.8371(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5817.5(4)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31992
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    4.812
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            wine
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         22339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                16560
_reflns_number_total             22339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060623zsup1.cif
_cod_data_source_block           prniv
_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               4332652