Crystal structure of <i>trans</i>-bis(diethanolamine-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')manganese(II) bis(3-aminobenzoate)
Ibragimov, Aziz B.; Zakirov, Bakhtiyar S.; Ashurov, Jamshid M.; Acta Crystallographica Section E 72 (2016) 502–504; doi:10.1107/S2056989016004072

data_2241606
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-bis(diethanolamine-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')manganese(II)
 bis(3-aminobenzoate)
;
_journal_coeditor_code           WM5277
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              502
_journal_page_last               504
_journal_paper_doi               10.1107/S2056989016004072
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn (C4 H11 N1 O2)2] (C7 H6 N O2)2'
_chemical_formula_moiety         'C8 H22 Mn N2 O4 2+, 2(C7 H6 N O2 -)'
_chemical_formula_sum            'C22 H34 Mn N4 O8'
_chemical_formula_weight         537.47
_chemical_name_systematic
;
<i>trans</i>-Bis(diethanolamine-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')manganese(II)
bis(3-aminobenzoate)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6120(4)
_cell_length_b                   10.8219(4)
_cell_length_c                   21.7591(8)
_cell_measurement_reflns_used    1995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9640
_cell_measurement_theta_min      4.0510
_cell_volume                     2498.86(16)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10631
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.258
_diffrn_reflns_theta_min         4.063
_exptl_absorpt_coefficient_mu    4.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.8708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                1740
_reflns_number_total             2589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5277sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2498.86(15)
_cod_database_code               2241606
_cod_database_fobs_code          2241606
_shelx_hkl_checksum              16879
_shelx_res_checksum              51091