Syntheses, Crystal Structures, and Magnetic Characterization of Five New Dimeric Manganese(III) Tetradentate Schiff Base Complexes Exhibiting Single-Molecule-Magnet Behavior
Lü, Zhengliang; Yuan, Mei; Pan, Feng; Gao, Song; Zhang, Deqing; Zhu, Daoben; Inorganic Chemistry 45 (2006) 3538–3548; doi:10.1021/ic051648l

data_4331839
_publ_section_title
;
 Syntheses, Crystal Structures, and Magnetic Characterization of Five New
 Dimeric Manganese(III) Tetradentate Schiff Base Complexes Exhibiting
 Single-Molecule-Magnet Behavior
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3538
_journal_page_last               3548
_journal_paper_doi               10.1021/ic051648l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H58 Mn2 N4 O12'
_chemical_formula_weight         992.86
_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'
_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                 105.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.024(2)
_cell_length_b                   18.905(4)
_cell_length_c                   12.107(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2432.4(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23257
_diffrn_reflns_theta_full        33.52
_diffrn_reflns_theta_max         33.52
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            RED-BLACK
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0737P)^2^+0.5944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                6993
_reflns_number_total             9072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051648lsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2432.4(8)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4331839