A Cubane-Substituted Polyoxoanion: Structure and Magnetic Properties of Cs2[H2PW9Ni4O34(OH)3(H2O)6].5H2O
Ulrich Kortz; André Tézé; Gilbert Hervé; Inorganic Chemistry 38 (1999) 2038–2042; doi:10.1021/ic981138+

data_4327660
_publ_section_title
;
 A Cubane-Substituted Polyoxoanion: Structure and Magnetic Properties of
 Cs2[H2PW9Ni4O34(OH)3(H2O)6].5H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2038
_journal_page_last               2042
_journal_paper_doi               10.1021/ic981138+
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Cs2 Ni4 O48 P W9'
_chemical_formula_weight         2954.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.3131(3)
_cell_length_b                   21.54000(10)
_cell_length_c                   19.8936(3)
_cell_measurement_temperature    293(2)
_cell_volume                     10418.4(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.2366
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70558
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    22.699
_exptl_crystal_density_diffrn    3.767
_exptl_crystal_F_000             10296
_refine_diff_density_max         5.215
_refine_diff_density_min         -5.365
_refine_diff_density_rms         0.813
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.132
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         14703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_obs          0.0804
_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^)+(0.0512P)^2^+634.9905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2108
_refine_ls_wR_factor_obs         0.1699
_reflns_number_observed          9729
_reflns_number_total             14734
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9811382B.cif
_cod_data_source_block           uli7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+634.9905P] 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^)+(0.0512P)^2^+634.9905P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327660