A third isolated oxidation state for the Mn12 family of single-molecule magnets
Soler, Monica; Chandra, Swapan K.; Davidson, Ernest R.; Christou, George; Ruiz, Daniel; Hendrickson, David N.; Chemical Communications  (2000) 2417–; doi:10.1039/b006519f

data_7115146
_publ_section_title
;
 A third isolated oxidation state for the Mn12 family of single-molecule
 magnets
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2417
_journal_paper_doi               10.1039/b006519f
_journal_year                    2000
_chemical_formula_sum            'C84 H74 Cl40 Mn12 O59 P2'
_chemical_formula_weight         4166.79
_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                109.449(3)
_cell_angle_beta                 93.780(3)
_cell_angle_gamma                96.523(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1525(17)
_cell_length_b                   21.858(2)
_cell_length_c                   22.130(2)
_cell_measurement_reflns_used    8058
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.25
_cell_volume                     6824.3(12)
_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      115(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  0.129
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            146767
_diffrn_reflns_theta_full        27.8775
_diffrn_reflns_theta_max         27.8775
_diffrn_reflns_theta_min         2.22969
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  615
_diffrn_standards_number         8059
_exptl_absorpt_coefficient_mu    1.9655
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.613162
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.77
_refine_diff_density_min         -7.78
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.4599
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1686
_refine_ls_number_reflns         12440
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.1715
_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         0.0631
_reflns_number_gt                12440
_reflns_number_total             31939
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            b006519f.txt
_cod_data_source_block           MSC00025
_cod_original_cell_volume        6824.2(13)
_cod_database_code               7115146