An extended architecture built upon the double-Dawson-type polyoxoanion
Yao, Shuang; Zhang, Zhiming; Li, Yangguang; Wang, Enbo; Dalton Transactions  (2009) 1786–1791; doi:10.1039/b813184h

data_7000659
_publ_section_title
;
 An extended architecture built upon the double-Dawson-type
 polyoxoanion
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1786
_journal_page_last               1791
_journal_paper_doi               10.1039/b813184h
_journal_year                    2009
_chemical_formula_sum            'C28 H106 Mn5 N11 Na8 O143 P4 W32'
_chemical_formula_weight         9350.94
_chemical_name_systematic
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?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.974(9)
_cell_length_b                   13.869(3)
_cell_length_c                   28.385(6)
_cell_measurement_reflns_used    12813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.00
_cell_volume                     15308(7)
_computing_cell_refinement       AUTO
_computing_data_collection       AUTO
_computing_data_reduction        AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.1452
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.514
_exptl_absorpt_correction_T_max  0.1110
_exptl_absorpt_correction_T_min  0.0959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    4.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             16544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.119
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.454
_refine_ls_extinction_coef       0.000029(3)
_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_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12813
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+1566.1343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                7574
_reflns_number_total             12813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813184h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        15308(5)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7000659