Syntheses, Structures, and Magnetic Properties of a Family of Tetra-, Hexa-, and Nonanuclear Mn/Ni Heterometallic Clusters
Hui Chen; Cheng-Bing Ma; Da-Qiang Yuan; Ming-Qiang Hu; Hui-Min Wen; Qiu-Tian Liu; Chang-Neng Chen; Inorganic Chemistry 50 (2011) 10342–10352; doi:10.1021/ic201403k

data_4326541
_publ_contact_author             'Chen, Changneng'
_publ_contact_author_email       ccn@ms.fjirsm.ac.cn
_publ_contact_author_fax         +86-591-83792395
_publ_contact_author_phone       +86-591-83792395
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of a Family of Tetra-,
 Hexa-, and Nonanuclear Mn/Ni Heterometallic Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10342
_journal_page_last               10352
_journal_paper_doi               10.1021/ic201403k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C52 H82 Mn2 N8 Ni2 O22'
_chemical_formula_sum            'C52 H82 Mn2 N8 Ni2 O22'
_chemical_formula_weight         1398.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.304(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.092(4)
_cell_length_b                   17.554(7)
_cell_length_c                   18.843(8)
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    150.1500
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.4981
_cell_volume                     2938(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22196
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.2900
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+2.6450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                5424
_reflns_number_total             6665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201403k_si_001_4.cif
_cod_data_source_block           4
_cod_database_code               4326541