Self-Assembled Supramolecular M9(Mn(II), Fe(III), Zn(II)), M5(Fe(III)), and [M3]2(Pb(II)) Complexes: Structural, Magnetic, and Mössbauer Properties
Laurence K. Thompson; Liang Zhao; Zhiqiang Xu; David O. Miller; William M. Reiff; Inorganic Chemistry 42 (2003) 128–139; doi:10.1021/ic020468y

data_4312867
_publ_section_title
;
 Self-Assembled Supramolecular M9(Mn(II), Fe(III), Zn(II)), M5(Fe(III)),
 and [M3]2(Pb(II)) Complexes: Structural, Magnetic, and M\"ossbauer
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              128
_journal_page_last               139
_journal_paper_doi               10.1021/ic020468y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C121 H113 Cl12 Mn9 N56 O44.5'
_chemical_formula_weight         3983.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.506(2)
_cell_angle_beta                 86.4400(10)
_cell_angle_gamma                75.175(2)
_cell_formula_units_Z            2
_cell_length_a                   18.1788(13)
_cell_length_b                   18.8569(14)
_cell_length_c                   25.8712(19)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.4
_cell_volume                     8079.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46796
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.7859
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   'face indexed Gaussian integration'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2102
_refine_ls_number_reflns         32415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1471P)^2^+15.9354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                19697
_reflns_number_total             32415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020468y_s1.cif
_cod_data_source_block           Compound3
_cod_original_formula_sum        'C121 H113 Cl12 Mn9 N56 O44.50'
_cod_database_code               4312867