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_4332651
_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            'H107 La6 Ni2 O129 V25'
_chemical_formula_weight         4396.24
_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                85.64(3)
_cell_angle_beta                 78.45(3)
_cell_angle_gamma                89.59(3)
_cell_formula_units_Z            2
_cell_length_a                   13.264(3)
_cell_length_b                   15.846(3)
_cell_length_c                   29.850(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6129(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46460
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    4.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wine
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         21162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                14177
_reflns_number_total             21162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060623zsup1.cif
_cod_data_source_block           laniv
_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               4332651