Mixed-Valence Tetranuclear Manganese Single-Molecule Magnets
Jae Yoo; Akira Yamaguchi; Motohiro Nakano; J. Krzystek; William E. Streib; Louis-Claude Brunel; Hidehiko Ishimoto; George Christou; David N. Hendrickson; Inorganic Chemistry 40 (2001) 4604–4616; doi:10.1021/ic0012928

data_4320150
_publ_section_title
;
 Mixed-Valence Tetranuclear Manganese Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4604
_journal_page_last               4616
_journal_paper_doi               10.1021/ic0012928
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C36 H48 Br4 Mn4 N6 O12'
_chemical_formula_weight         1296.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 101.2062
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9073(4)
_cell_length_b                   15.7885(6)
_cell_length_c                   13.9406(5)
_cell_measurement_temperature    113
_cell_volume                     2354.94(15)
_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      113
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22890
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         29.9992
_diffrn_reflns_theta_min         2.29944
_exptl_absorpt_coefficient_mu    4.5142
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black/brown
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated cube'
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000196(18)
_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   1.0691
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         46920
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.009
_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         0.025
_reflns_number_gt                4697
_reflns_number_total             6863
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic0012928_1.cif
_cod_data_source_block           MSC99113(Complex2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4320150