An extended chain structure formed by covalently linking polyoxovanadate cages with tetrahedral six rings
Wang, Xiqu; Liu, Lumei; Zhang, Ge; Jacobson, Allan J.; Chemical Communications  (2001) 2472–; doi:10.1039/b108303a

data_7114980
_publ_section_title
;
 An extended chain structure formed by covalently linking polyoxovanadate
 cages with tetrahedral six rings
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2472
_journal_paper_doi               10.1039/b108303a
_journal_year                    2001
_chemical_formula_sum            'Cs1.17 H0.78 O5.94 Si0.5 V1.94'
_chemical_formula_weight         364.05
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   ignored
_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            18
_cell_length_a                   19.3510(15)
_cell_length_b                   12.8027(9)
_cell_length_c                   13.1887(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3267.4(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18951
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    8.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78918
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.330
_exptl_crystal_description       plate
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.00047(13)
_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   0.936
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    ignored
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_obs          0.0547
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1670
_refine_ls_wR_factor_obs         0.1333
_reflns_number_observed          1911
_reflns_number_total             3964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108303a.txt
_cod_data_source_block           VSH8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+0.0000P] 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^)+(0.0879P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnnm
_cod_original_formula_sum        'H0.78 Cs1.17 O5.94 Si0.50 V1.94'
_cod_database_code               7114980