Mixed-Valent {Mn14} Aggregate Encapsulated by the Inorganic Polyoxometalate Shell: [MnIII13MnIIO12(PO4)4(PW9O34)4]31-
Qiong Wu; Yang-Guang Li; Yong-Hui Wang; En-Bo Wang; Zhi-Ming Zhang; Rodolphe Clérac; Inorganic Chemistry 48 (2009) 1606–1612; doi:10.1021/ic802023h

data_4301486
_publ_contact_author             'En-Bo Wang'
_publ_contact_author_address
;
 Key Laboratory of Polyoxometalate Science of Ministry of Education, 
 Institute of Polyoxometalate Chemistry, 
 Department of Chemistry, 
 Northeast Normal University, 
 Changchun, Jilin, 
 130024 
 P. R. China
;
_publ_contact_author_email       wangeb889@nenu.edu.cn
_publ_contact_author_fax         86-431-85098787
_publ_contact_author_phone       86-431-85098787
_publ_section_title
;
Mixed-Valent {Mn14} Aggregate Encapsulated by the Inorganic Polyoxometalate
Shell: [MnIII13MnIIO12(PO4)4(PW9O34)4]31-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1606
_journal_page_last               1612
_journal_paper_doi               10.1021/ic802023h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'H112 K14 Mn14 Na17 O220 P8 W36'
_chemical_formula_weight         12206.65
_chemical_name_systematic
; 
 ? 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.341(7)
_cell_length_b                   18.325(4)
_cell_length_c                   36.668(7)
_cell_measurement_temperature    150(2)
_cell_volume                     21308(10)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_sigmaI/netI    0.1675
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            69027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.632
_exptl_absorpt_correction_T_max  0.0926
_exptl_absorpt_correction_T_min  0.0752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             21836
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.289
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         18328
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                9997
_reflns_number_total             18328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802023h_si_002.cif
_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        21308(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301486