Minor changes in phosphonate ligands lead to new hexa- and dodeca-nuclear Mn clusters
Shanmugam, Maheswaran; Shanmugam, Muralidharan; Chastanet, Guillaume; Sessoli, Roberta; Mallah, Talal; Wernsdorfer, Wolfgang; Winpenny, Richard E. P.; Journal of Materials Chemistry 16 (2006) 2576–; doi:10.1039/b606571f

data_7203468
_publ_section_title
;
 Minor changes in phosphonate ligands lead to new hexa- and
 dodeca-nuclear Mn clusters
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2576
_journal_paper_doi               10.1039/b606571f
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C161.63 H147.88 Li Mn12 N9.13 O50.38 P4'
_chemical_formula_weight         3814.12
_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                71.536(13)
_cell_angle_beta                 80.221(12)
_cell_angle_gamma                83.453(12)
_cell_formula_units_Z            4
_cell_length_a                   25.261(16)
_cell_length_b                   25.341(16)
_cell_length_c                   28.763(17)
_cell_measurement_reflns_used    41703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.813
_cell_measurement_theta_min      2.187
_cell_volume                     17175(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.2418
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67832
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.9092
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_type   'Numerical Analytical'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             7790
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4183
_refine_ls_number_reflns         41703
_refine_ls_number_restraints     3110
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                17362
_reflns_number_total             41703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606571f.txt
_cod_data_source_block           repw109cut
_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_database_code               7203468