A new class of single-molecule magnets: mixed-valent [Mn4(O2CMe)2(Hpdm)6][ClO4]2 with an S = 8 ground state
Brechin, Euan K.; Huffman, John C.; Christou, George; Yoo, Jae; Nakano, Motohiro; Hendrickson, David N.; Chemical Communications  (1999) 783–; doi:10.1039/a901106d

data_7115247
_publ_section_title
;
 A new class of single-molecule magnets: mixed-valent
 [Mn4(O2CMe)2(Hpdm)6][ClO4]2 with an S = 8 ground state
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              783
_journal_paper_doi               10.1039/a901106d
_journal_year                    1999
_chemical_formula_sum            'C58 H78 Cl2 Mn4 N8 O26'
_chemical_formula_weight         1593.95
_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                104.577(17)
_cell_angle_beta                 93.422(17)
_cell_angle_gamma                106.063(15)
_cell_formula_units_Z            1
_cell_length_a                   11.914(4)
_cell_length_b                   15.342(5)
_cell_length_c                   9.660(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    105.
_cell_measurement_theta_max      10.22
_cell_measurement_theta_min      8.69
_cell_volume                     1626.2(9)
_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    MULTAN78
_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  0.198
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6313
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9987
_diffrn_reflns_theta_min         3.02791
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9317
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.19
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000026(15)
_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   2.2652
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         3039
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.0261
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3042
_reflns_number_total             5709
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            901106d.txt
_cod_data_source_block           MSC98149
_cod_original_cell_volume        1626.1(9)
_cod_database_code               7115247