Synthesis, structure, magnetic properties and DFT calculations of two hydroxo-bridged complexes based on Mn(III)(Schiff-Bases).
Zhou, Hong-Bo; Wang, Hui-Sheng; Chen, Ying; Xu, Yong-Lu; Song, Xiao-Jiao; Song, You; Zhang, Yi-Quan; You, Xiao-Zeng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5999–6006; doi:10.1039/c0dt01544j

data_7015366
_publ_section_title
;
 Synthesis, structure, magnetic properties and DFT calculations of two
 hydroxo-bridged complexes based on Mn(III)(Schiff-Bases).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5999
_journal_page_last               6006
_journal_paper_doi               10.1039/c0dt01544j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H43 Cl Mn2 N4 O12'
_chemical_formula_weight         869.07
_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                 122.030(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.886(4)
_cell_length_b                   23.749(6)
_cell_length_c                   14.729(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4118(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                4675
_reflns_number_total             7228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01544j.txt
_cod_data_source_block           2
_cod_original_cell_volume        4117.9(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015366