Synthesis, X-ray characterization and single molecule magnetic behaviour of [Mn12O12(O2CCH2X)16(H2O)4]·mCH2Cl2·nH2O (1: X = Cl, m = 2, n = 6; 2: X = Br, m = 4, n = 0)
An, Jin; Chen, Zhi-Da; Zhang, Xi-Xiang; Raubenheimer, Helgard G.; Esterhuysen, Catharine; Gao, Song; Xu, Guang-Xian; Journal of the Chemical Society, Dalton Transactions  (2001) 3352–; doi:10.1039/b105258f

data_7010917
_publ_section_title
;
 Synthesis, X-ray characterization and single molecule magnetic
 behaviour of [Mn12O12(O2CCH2X)16(H2O)4]&#x00B7;mCH2Cl2&#x00B7;nH2O (1:
 X = Cl, m&#x00A0;= 2, n&#x00A0;= 6; 2: X = Br, m&#x00A0;= 4,
 n&#x00A0;= 0)
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3352
_journal_paper_doi               10.1039/b105258f
_journal_year                    2001
_chemical_formula_moiety
'C32 H32 Cl16 Mn12 O48, 6(H2 O1), 2(C1 H2 Cl2)'
_chemical_formula_sum            'C34 H48 Cl20 Mn12 O54'
_chemical_formula_weight         2689.015
_chemical_name_systematic
;
dodecakis(\m^3^-Oxo)-hexadecakis(\m^2^-chloro/bromoacetato)-tetra-aqua-
tetra-manganese(iv)-octa-manganese(iii) hexahydrate di-dichloromethane 
solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.132(2)
_cell_length_b                   13.195(2)
_cell_length_c                   26.068(2)
_cell_measurement_reflns_used    17900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     8620.8(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia,1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17900
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         8453
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+82.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                6772
_reflns_number_total             8453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105258f.txt
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7010917