Manganous heteropolytungstates. Synthesis and heteroatom effects in Wells?Dawson-derived sandwich complexes
Mbomekalle, Israel Martyr; Keita, Bineta; Nadjo, Louis; Berthet, Patrick; Neiwert, Wade A.; Hill, Craig L.; Ritorto, Michelle D.; Anderson, Travis M.; Dalton Transactions  (2003) 2646–; doi:10.1039/b304255c

data_7013096
_publ_section_title
;
 Manganous heteropolytungstates. Synthesis and heteroatom effects in
 Wells?Dawson-derived sandwich complexes
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2646
_journal_paper_doi               10.1039/b304255c
_journal_year                    2003
_chemical_formula_sum            'As4 H120 Mn4 Na16 O172 W30'
_chemical_formula_weight         9275.74
_chemical_name_common            'Well-Dawson Sandwich-Type POM'
_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-97
_cell_angle_alpha                84.326(2)
_cell_angle_beta                 81.709(2)
_cell_angle_gamma                65.584(2)
_cell_formula_units_Z            1
_cell_length_a                   14.5230(12)
_cell_length_b                   14.7104(13)
_cell_length_c                   19.8927(17)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      2.58
_cell_volume                     3825.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66374
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    23.799
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.175664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    4.026
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4124
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.513
_refine_diff_density_min         -4.842
_refine_diff_density_rms         0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         26721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+106.3924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                20297
_reflns_number_total             26721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304255c.txt
_cod_data_source_block           mn4s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H120 As4 Mn4 Na16 O172 W30'
_cod_database_code               7013096