A new class of single-molecule magnets: mixed-valent [Mn12O8Cl4(O2CPh)8(hmp)6]
Boskovic, Colette; Brechin, Euan K.; Streib, William E.; Folting, Kirsten; Christou, George; Hendrickson, David N.; Chemical Communications  (2001) 467–; doi:10.1039/b010038m

data_7114927
_publ_section_title
;
 A new class of single-molecule magnets: mixed-valent
 [Mn12O8Cl4(O2CPh)8(hmp)6]
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              467
_journal_paper_doi               10.1039/b010038m
_journal_year                    2001
_chemical_formula_moiety         'C98 H88 Cl4 Mn12 N6 O30, 7(C H2 Cl2)'
_chemical_formula_sum            'C105 H102 Cl18 Mn12 N6 O30'
_chemical_formula_weight         3225.39
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 121.884(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.774(3)
_cell_length_b                   14.9295(12)
_cell_length_c                   27.037(2)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    105
_cell_measurement_theta_max      13.37
_cell_measurement_theta_min      7.51
_cell_volume                     12604.1(18)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22434
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.1043
_diffrn_reflns_theta_min         3.02457
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.6119
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.7
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000003(5)
_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   0.8413
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         7908
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.155
_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         0.0379
_reflns_number_gt                7908
_reflns_number_total             11190
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b010038m.txt
_cod_data_source_block           MSC98192
_cod_original_cell_volume        12604.3(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7114927