{Mn14W48} Aggregagte: the Perspective of Isopolyanions as Ligands l oop_
Xikui Fang Marshall Luban; Chem.Commun. 47 (2011) 3066–; doi:10.1039/c0cc04403b

data_7106080
_publ_author_name                'Xikui Fang Marshall Luban'
_publ_section_title
;
 {Mn14W48} Aggregagte: the Perspective of Isopolyanions as Ligands l oop_
;
_journal_name_full               Chem.Commun.
_journal_page_first              3066
_journal_paper_doi               10.1039/c0cc04403b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C28 H266 Mn14 N14 Na4 O255 W48'
_chemical_formula_weight         14566.47
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.881(2)
_cell_angle_beta                 80.521(2)
_cell_angle_gamma                79.599(2)
_cell_formula_units_Z            1
_cell_length_a                   13.2220(12)
_cell_length_b                   22.045(2)
_cell_length_c                   22.708(2)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.23
_cell_volume                     6409.2(10)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75196
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    22.228
_exptl_absorpt_correction_T_max  0.6648
_exptl_absorpt_correction_T_min  0.1083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6518
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.754
_refine_diff_density_min         -2.719
_refine_diff_density_rms         0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         28895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                16304
_reflns_number_total             28895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04403B.TXT
_cod_data_source_block           xf86s
_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 
;
_cod_original_cell_volume        6409.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106080