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_4317847
_publ_section_title
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 Design and Analysis of Chain and Network Structures from Organic
 Derivatives of Polyoxometalate Clusters
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_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_formula_sum            'C42 H51 Ag2 As4 Mo12 N13 O48'
_chemical_formula_weight         3172.66
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9291(2)
_cell_length_b                   23.1597(3)
_cell_length_c                   23.78970(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8177.66(16)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14334
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    3.949
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_F_000             6032
_refine_diff_density_max         1.994
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         14334
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.141
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+86.5396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0936
_refine_ls_wR_factor_obs         0.0880
_reflns_number_observed          11935
_reflns_number_total             14334
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010820s_2.cif
_cod_data_source_block           96175
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+86.5396P] 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^)+(0.0256P)^2^+86.5396P] 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        8177.7(2)
_cod_database_code               4317847