Inelastic Neutron Scattering on Three Mixed-Valence Dodecanuclear Polyoxovanadate Clusters
Reto Basler; Grégory Chaboussant; Andreas Sieber; Hanspeter Andres; Mark Murrie; Paul Kögerler; Hartmut Bögge; Debbie C. Crans; Erich Krickemeyer; Stefan Janssen; Hannu Mutka; Achim Müller; Hans-Ulrich Güdel; Inorganic Chemistry 41 (2002) 5675–5685; doi:10.1021/ic0202099

data_4318758
_publ_section_title
;
 Inelastic Neutron Scattering on Three Mixed-Valence Dodecanuclear
 Polyoxovanadate Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5675
_journal_page_last               5685
_journal_paper_doi               10.1021/ic0202099
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C19 H54 Mo7 N8 O42 P6'
_chemical_formula_weight         1924.10
_chemical_name_common            'piperazine polyoxomolybdenum phosphonate'
_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
_cell_angle_alpha                93.20(2)
_cell_angle_beta                 101.27(2)
_cell_angle_gamma                105.870(10)
_cell_formula_units_Z            2
_cell_length_a                   13.255(2)
_cell_length_b                   13.638(2)
_cell_length_c                   16.874(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2858.1(10)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977
_computing_data_collection       CAD4_(Enraf-Nonius,_1977
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985
_computing_molecular_graphics    'Bruker SHELXTL-V5.1'
_computing_publication_material  'Bruker SHELXTL-V5.1'
_computing_structure_refinement  'Bruker SHELXTL-V5.1'
_computing_structure_solution    'Bruker SHELXTL-V5.1'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  Enraf-Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10399
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.5022
_exptl_absorpt_correction_T_min  0.4178
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00003(4)
_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_all   1.062
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+4.5202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0695
_refine_ls_wR_factor_obs         0.0654
_reflns_number_observed          8841
_reflns_number_total             10025
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0202099_2.cif
_cod_data_source_block           ppzMoMePO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+4.5202P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+4.5202P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2858.1(9)
_cod_database_code               4318758