Design and Analysis of Chain and Network Structures from Organic Derivatives of Polyoxometalate Clusters
Bret J. S. Johnson; Rick C. Schroden; Changcheng Zhu; Victor G. Young; Andreas Stein; Inorganic Chemistry 41 (2002) 2213–2218; doi:10.1021/ic010820s

data_4317846
_publ_section_title
;
 Design and Analysis of Chain and Network Structures from Organic
 Derivatives of Polyoxometalate Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2213
_journal_page_last               2218
_journal_paper_doi               10.1021/ic010820s
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'R. Schroden / Prof. A. Stein'
_chemical_formula_sum            'C16 H36.5 As2 N14 Na O25 W6'
_chemical_formula_weight         2101.02
_chemical_name_common            98233aa
_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                90.941(1)
_cell_angle_beta                 94.258(1)
_cell_angle_gamma                92.595(1)
_cell_formula_units_Z            4
_cell_length_a                   12.9018(2)
_cell_length_b                   18.9366(1)
_cell_length_c                   21.4854(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5228.34(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26645
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    14.494
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.443846
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink-orange
_exptl_crystal_density_diffrn    2.669
_exptl_crystal_description       Block
_exptl_crystal_F_000             3806
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.204
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.928
_refine_ls_goodness_of_fit_obs   0.989
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17986
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.963
_refine_ls_restrained_S_obs      0.987
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.088
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0977
_refine_ls_wR_factor_obs         0.0895
_reflns_number_observed          14569
_reflns_number_total             17992
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010820s_1.cif
_cod_data_source_block           98233aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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^)+(0.0527P)^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^)+(0.0527P)^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_cell_volume        5228.3(1)
_cod_original_formula_sum        'C16 H36.50 As2 N14 Na O25 W6'
_cod_database_code               4317846