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#$Date: 2019-11-17 14:23:01 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/76/7057601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7057601
loop_
_publ_author_name
'Chakraborty, Tonmoy'
'Dasgupta, Sanchari'
'Zangrando, Ennio'
'Das, Debasis'
_publ_section_title
;
 Portraying the role of halo ligands and the auxiliary part of ligands of
 mononuclear manganese(iii)-Schiff base complexes in catalyzing
 phospho--ester bond hydrolysis
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14933
_journal_paper_doi               10.1039/C8NJ02634C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C26 H38 Mn N4 O6, Br'
_chemical_formula_sum            'C26 H38 Br Mn N4 O6'
_chemical_formula_weight         637.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.353(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0383(6)
_cell_length_b                   6.8439(2)
_cell_length_c                   23.7518(8)
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.77
_cell_volume                     2884.48(16)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0237
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+2.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2315
_reflns_number_total             2556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02634c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057596--7057602.cif.'
_cod_database_code               7057601
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
'Bruker (2009). SADABS Bruker AXS Inc., Madison, Wisconsin, USA.'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn Mn 0.5000 0.0000 0.5000 0.02759(11) Uani 1 2 d S . P
O1W O 0.42255(8) -0.16991(18) 0.54295(6) 0.0351(3) Uani 1 1 d . . .
H11 H 0.3800(14) -0.197(3) 0.5231(10) 0.053 Uiso 1 1 d . U .
H12 H 0.4122(13) -0.106(4) 0.5668(10) 0.053 Uiso 1 1 d . U .
Br1 Br 0.2500 0.67066(5) 0.5000 0.05406(12) Uani 1 2 d S T P
N1 N 0.44252(8) 0.2493(2) 0.51310(6) 0.0316(3) Uani 1 1 d . . .
N2 N 0.38148(8) 0.0746(2) 0.62154(6) 0.0353(3) Uani 1 1 d . . .
O1 O 0.43634(7) -0.03833(18) 0.42924(5) 0.0385(3) Uani 1 1 d . . .
O2 O 0.36474(12) -0.1986(3) 0.70968(8) 0.0750(5) Uani 1 1 d . . .
C1 C 0.40315(9) 0.0976(3) 0.39386(8) 0.0358(4) Uani 1 1 d . . .
C2 C 0.37798(10) 0.0490(4) 0.33606(8) 0.0465(5) Uani 1 1 d . . .
H2 H 0.3832 -0.0783 0.3237 0.056 Uiso 1 1 calc R U .
C3 C 0.34572(12) 0.1884(4) 0.29790(9) 0.0609(7) Uani 1 1 d . . .
H3 H 0.3303 0.1545 0.2597 0.073 Uiso 1 1 calc R U .
C4 C 0.33564(14) 0.3781(5) 0.31493(11) 0.0682(7) Uani 1 1 d . . .
H4 H 0.3152 0.4720 0.2883 0.082 Uiso 1 1 calc R U .
C5 C 0.35604(13) 0.4255(4) 0.37129(10) 0.0584(6) Uani 1 1 d . . .
H5 H 0.3472 0.5514 0.3832 0.070 Uiso 1 1 calc R U .
C6 C 0.39036(10) 0.2877(3) 0.41190(8) 0.0402(4) Uani 1 1 d . . .
C7 C 0.40561(10) 0.3459(3) 0.47090(8) 0.0393(4) Uani 1 1 d . . .
H7 H 0.3867 0.4666 0.4795 0.047 Uiso 1 1 calc R U .
C8 C 0.44363(12) 0.3337(3) 0.57091(8) 0.0404(4) Uani 1 1 d . . .
H8A H 0.4444 0.4750 0.5682 0.049 Uiso 1 1 calc R U .
H8B H 0.4895 0.2931 0.5960 0.049 Uiso 1 1 calc R U .
C9 C 0.37626(12) 0.2718(3) 0.59707(9) 0.0457(5) Uani 1 1 d . . .
H9A H 0.3703 0.3642 0.6269 0.055 Uiso 1 1 calc R U .
H9B H 0.3313 0.2793 0.5678 0.055 Uiso 1 1 calc R U .
C10 C 0.30716(12) 0.0091(3) 0.63163(10) 0.0506(5) Uani 1 1 d . . .
H10A H 0.2718 0.0072 0.5957 0.061 Uiso 1 1 calc R U .
H10B H 0.2885 0.1002 0.6571 0.061 Uiso 1 1 calc R U .
C11 C 0.31242(15) -0.1902(4) 0.65757(11) 0.0639(7) Uani 1 1 d . . .
H11A H 0.2631 -0.2289 0.6645 0.077 Uiso 1 1 calc R U .
H11B H 0.3274 -0.2824 0.6307 0.077 Uiso 1 1 calc R U .
C12 C 0.43650(16) -0.1366(4) 0.70044(12) 0.0740(8) Uani 1 1 d . . .
H12A H 0.4545 -0.2264 0.6743 0.089 Uiso 1 1 calc R U .
H12B H 0.4718 -0.1396 0.7364 0.089 Uiso 1 1 calc R U .
C13 C 0.43389(12) 0.0675(4) 0.67590(9) 0.0502(5) Uani 1 1 d . . .
H13A H 0.4180 0.1589 0.7026 0.060 Uiso 1 1 calc R U .
H13B H 0.4838 0.1054 0.6701 0.060 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn O1 180.0 5_656 .
O1 Mn N1 89.57(6) 5_656 .
O1 Mn N1 90.43(6) . .
O1 Mn N1 90.43(6) 5_656 5_656
O1 Mn N1 89.57(6) . 5_656
N1 Mn N1 180.00(4) . 5_656
O1 Mn O1W 90.23(6) 5_656 5_656
O1 Mn O1W 89.77(6) . 5_656
N1 Mn O1W 90.64(5) . 5_656
N1 Mn O1W 89.36(5) 5_656 5_656
O1 Mn O1W 89.77(6) 5_656 .
O1 Mn O1W 90.23(6) . .
N1 Mn O1W 89.36(5) . .
N1 Mn O1W 90.64(5) 5_656 .
O1W Mn O1W 180.0 5_656 .
Mn O1W H11 116.4(16) . .
Mn O1W H12 107.6(18) . .
H11 O1W H12 103(2) . .
C7 N1 C8 116.14(15) . .
C7 N1 Mn 121.09(12) . .
C8 N1 Mn 122.72(11) . .
C13 N2 C9 111.52(16) . .
C13 N2 C10 108.06(15) . .
C9 N2 C10 110.43(15) . .
C1 O1 Mn 127.24(12) . .
C11 O2 C12 109.65(18) . .
O1 C1 C6 122.64(17) . .
O1 C1 C2 118.92(18) . .
C6 C1 C2 118.42(18) . .
C3 C2 C1 120.3(2) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 121.5(2) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 119.0(2) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 121.4(2) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C1 C6 C5 119.2(2) . .
C1 C6 C7 122.86(17) . .
C5 C6 C7 117.8(2) . .
N1 C7 C6 126.98(17) . .
N1 C7 H7 116.5 . .
C6 C7 H7 116.5 . .
N1 C8 C9 112.97(16) . .
N1 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N2 C9 C8 114.77(15) . .
N2 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
N2 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
N2 C10 C11 110.66(19) . .
N2 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
O2 C11 C10 112.4(2) . .
O2 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
O2 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
O2 C12 C13 111.8(2) . .
O2 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
O2 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
N2 C13 C12 110.0(2) . .
N2 C13 H13A 109.7 . .
C12 C13 H13A 109.7 . .
N2 C13 H13B 109.7 . .
C12 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn O1 1.8757(12) 5_656
Mn O1 1.8757(12) .
Mn N1 2.0490(14) .
Mn N1 2.0490(14) 5_656
Mn O1W 2.2037(13) 5_656
Mn O1W 2.2038(13) .
O1W H11 0.85(3) .
O1W H12 0.76(2) .
N1 C7 1.283(2) .
N1 C8 1.486(2) .
N2 C13 1.458(2) .
N2 C9 1.466(3) .
N2 C10 1.473(2) .
O1 C1 1.323(2) .
O2 C11 1.416(3) .
O2 C12 1.416(3) .
C1 C6 1.402(3) .
C1 C2 1.406(3) .
C2 C3 1.371(3) .
C2 H2 0.9300 .
C3 C4 1.381(4) .
C3 H3 0.9300 .
C4 C5 1.362(4) .
C4 H4 0.9300 .
C5 C6 1.410(3) .
C5 H5 0.9300 .
C6 C7 1.435(3) .
C7 H7 0.9300 .
C8 C9 1.521(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.493(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.511(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 Mn O1 C1 31.69(14) .
N1 Mn O1 C1 -148.31(14) 5_656
O1W Mn O1 C1 -58.95(14) 5_656
O1W Mn O1 C1 121.05(14) .
Mn O1 C1 C6 -21.9(2) .
Mn O1 C1 C2 159.66(13) .
O1 C1 C2 C3 -177.73(17) .
C6 C1 C2 C3 3.7(3) .
C1 C2 C3 C4 -1.3(3) .
C2 C3 C4 C5 -2.2(4) .
C3 C4 C5 C6 3.0(4) .
O1 C1 C6 C5 178.67(18) .
C2 C1 C6 C5 -2.9(3) .
O1 C1 C6 C7 -6.0(3) .
C2 C1 C6 C7 172.43(17) .
C4 C5 C6 C1 -0.5(3) .
C4 C5 C6 C7 -176.0(2) .
C8 N1 C7 C6 -174.04(18) .
Mn N1 C7 C6 8.6(3) .
C1 C6 C7 N1 11.8(3) .
C5 C6 C7 N1 -172.9(2) .
C7 N1 C8 C9 86.5(2) .
Mn N1 C8 C9 -96.13(17) .
C13 N2 C9 C8 74.8(2) .
C10 N2 C9 C8 -165.02(17) .
N1 C8 C9 N2 78.6(2) .
C13 N2 C10 C11 -56.7(2) .
C9 N2 C10 C11 -178.92(18) .
C12 O2 C11 C10 -57.0(3) .
N2 C10 C11 O2 57.7(2) .
C11 O2 C12 C13 57.5(3) .
C9 N2 C13 C12 178.75(18) .
C10 N2 C13 C12 57.2(2) .
O2 C12 C13 N2 -59.3(3) .
