Single-molecule magnets: control by a single solvent molecule of Jahn‒Teller isomerism in [Mn12O12(O2CCH2But)16(H2O)4]
Soler, Mònica; Wernsdorfer, Wolfgang; Sun, Ziming; Huffman, John C.; Hendrickson, David N.; Christou, George; Chemical Communications (Cambridge, United Kingdom)  (2003) 2672–2672; doi:10.1039/b306246e

data_7104862
_publ_section_title
;
 Single-molecule magnets: control by a single solvent molecule of
 Jahn--Teller isomerism in [Mn12O12(O2CCH2But)16(H2O)4]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2672
_journal_page_last               2672
_journal_paper_doi               10.1039/b306246e
_journal_year                    2003
_chemical_formula_sum            'C99.5 H186 Cl2.15 Mn12 N O48'
_chemical_formula_weight         2891.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                77.4442(12)
_cell_angle_beta                 77.4900(12)
_cell_angle_gamma                78.3151(12)
_cell_formula_units_Z            2
_cell_length_a                   15.7567(4)
_cell_length_b                   16.7633(5)
_cell_length_c                   27.1828(9)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.34
_cell_volume                     6750.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      134(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.13 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54573
_diffrn_reflns_theta_full        27.5296
_diffrn_reflns_theta_max         27.5296
_diffrn_reflns_theta_min         2.17771
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  215
_diffrn_standards_number         6971
_exptl_absorpt_coefficient_mu    1.1978
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.876250
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'approx cube'
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.69
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000082(13)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.8069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1489
_refine_ls_number_reflns         20144
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0982
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                20144
_reflns_number_total             30843
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            b306246e.txt
_cod_data_source_block           MSC00095
_cod_original_formula_sum        'C99.5 H186 Cl2.15 Mn12 N1 O48'
_cod_database_code               7104862