Crystal Structure and Magnetic Properties of an Asymmetrical Dinuclear Mn(III) Complex with <i>N</i>-(2-Oxymethylphenyl)salicylideneimine
SUEMITSU, Yuki; YONEDA, Ko; YAMADA, Yasunori; KOIKAWA, Masayuki; X-ray Structure Analysis Online 34 (2018) 29–; doi:10.2116/xraystruct.34.29

data_1551548
_publ_section_title
;
 Crystal Structure and Magnetic Properties of an Asymmetrical Dinuclear
 Mn(III) Complex with
 &lt;i&gt;N&lt;/i&gt;-(2-Oxymethylphenyl)salicylideneimine
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              29
_journal_paper_doi               10.2116/xraystruct.34.29
_journal_volume                  34
_journal_year                    2018
_chemical_formula_moiety         'C37 H32 Cl Mn2 N3 O7'
_chemical_formula_sum            'C37 H32 Cl Mn2 N3 O7'
_chemical_formula_weight         776.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                80.004(10)
_cell_angle_beta                 74.181(8)
_cell_angle_gamma                64.614(7)
_cell_formula_units_Z            2
_cell_length_a                   10.9807(15)
_cell_length_b                   12.3290(17)
_cell_length_c                   14.492(2)
_cell_measurement_reflns_used    4628
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.13
_cell_volume                     1701.7(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10362
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        24.600
_diffrn_reflns_theta_max         24.600
_diffrn_reflns_theta_min         3.133
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             796.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0572P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4223
_reflns_number_total             5382
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            34_29_1.txt
_cod_data_source_block           2017_0606_MnL1H_inMeCN
_cod_original_cell_volume        1701.8(4)
_cod_database_code               1551548
_shelx_res_checksum              28201
_shelx_hkl_checksum              8539