Self-assembled decanuclear Na(I)(2)Mn(II)(4)Mn(III)(4) complexes: from discrete clusters to 1-D and 2-D structures, with the Mn(II)(4)Mn(III)(4) unit displaying a large spin ground state and probable SMM behaviour.
Langley, Stuart K.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12201–12209; doi:10.1039/c1dt10739a

data_7017196
_publ_section_title
;
 Self-assembled decanuclear Na(I)(2)Mn(II)(4)Mn(III)(4) complexes: from
 discrete clusters to 1-D and 2-D structures, with the Mn(II)(4)Mn(III)(4)
 unit displaying a large spin ground state and probable SMM behaviour.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12201
_journal_page_last               12209
_journal_paper_doi               10.1039/c1dt10739a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C69 H118 K2 Mn8 N12 O37'
_chemical_formula_weight         2225.44
_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_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.060(3)
_cell_angle_beta                 75.811(5)
_cell_angle_gamma                82.295(5)
_cell_formula_units_Z            2
_cell_length_a                   14.798(3)
_cell_length_b                   18.608(4)
_cell_length_c                   18.879(4)
_cell_measurement_reflns_used    8767
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.12
_cell_volume                     4894.7(18)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22307
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         13515
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0975
_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^)+(0.1287P)^2^+45.7230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2720
_reflns_number_gt                8958
_reflns_number_total             13515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10739a.txt
_cod_data_source_block           5
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4894.3(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017196