Mn8 and Mn16 Clusters from the Use of 2-(Hydroxymethyl)pyridine, and Comparison with the Products from Bulkier Chelates: A New High Nuclearity Single-Molecule Magnet
Taketo Taguchi; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou; Inorganic Chemistry 49 (2010) 10579–10589; doi:10.1021/ic101594d

data_4317048
_publ_section_title
;
 Mn8 and Mn16 Clusters from the Use of 2-(Hydroxymethyl)pyridine, and
 Comparison with the Products from Bulkier Chelates: A New High Nuclearity
 Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10579
_journal_page_last               10589
_journal_paper_doi               10.1021/ic101594d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C97 H84 Cl2 Mn8 N4 O28'
_chemical_formula_weight         2264.10
_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
_audit_update_record
;
2009-08-18 # Formatted by publCIF
;
_cell_angle_alpha                103.557(2)
_cell_angle_beta                 93.985(2)
_cell_angle_gamma                94.483(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1580(18)
_cell_length_b                   14.407(2)
_cell_length_c                   28.249(4)
_cell_measurement_reflns_used    138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4775.8(12)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32059
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         16560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+65.7247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                10259
_reflns_number_total             16560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic101594d_si_002_1.cif
_cod_data_source_block           tt94
_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_database_code               4317048