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_4326539
_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         'C80 H85 Br Mn3 N26 Ni6 O31'
_chemical_formula_sum            'C80 H85 Br Mn3 N26 Ni6 O31'
_chemical_formula_weight         2503.73
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 103.096(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9792(14)
_cell_length_b                   15.5876(11)
_cell_length_c                   35.996(3)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.5222
_cell_volume                     9825.6(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 96.9000
_diffrn_measured_fraction_theta_max 27.4816
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            32408
_diffrn_reflns_theta_full        27.4816
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5092
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10925
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1229P)^2^+37.5972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                8611
_reflns_number_total             10925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201403k_si_001_2.cif
_cod_data_source_block           2
_cod_database_code               4326539