#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/33/8103351.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_8103351
loop_
_publ_author_name
'Limei Wang'
'Xifeng Zhang'
'Wanyong Zeng'
'Zhiguo Liu'
'Lieju Liu'
_publ_section_title
;
 Crystal structure of
 bis(3,5-dichloro-N-2-(dimethylamino)ethylsalicylaldiminato-k3N,N',O)manganese(II)
 monohydrate, Mn(C11H13Cl2N2O)2 · H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              261
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C22 H26 Cl4 Mn N4 O2, H2 O'
_chemical_formula_sum            'C22 H28 Cl4 Mn N4 O3'
_chemical_formula_weight         593.22
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3759(15)
_cell_length_b                   9.2490(12)
_cell_length_c                   22.827(3)
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.43
_cell_volume                     2612.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13847
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8189
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.8223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2039
_reflns_number_total             2548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3699.cff
_cod_data_source_block           pbcn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               8103351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.31681(18) 0.0853(2) 0.63798(9) 0.0418(5) Uani 1 1 d .
C2 C 0.41662(18) 0.0105(2) 0.64294(9) 0.0394(5) Uani 1 1 d .
C3 C 0.4439(2) -0.0788(3) 0.59438(10) 0.0491(6) Uani 1 1 d .
C4 C 0.3784(3) -0.0976(3) 0.54665(11) 0.0611(7) Uani 1 1 d .
H4 H 0.3999 -0.1568 0.5158 0.073 Uiso 1 1 calc R
C5 C 0.2804(3) -0.0275(3) 0.54497(11) 0.0634(8) Uani 1 1 d .
C6 C 0.2500(2) 0.0637(3) 0.58893(11) 0.0559(7) Uani 1 1 d .
H6 H 0.1843 0.1122 0.5864 0.067 Uiso 1 1 calc R
C7 C 0.27740(18) 0.1850(2) 0.68231(10) 0.0440(5) Uani 1 1 d .
H7 H 0.2080 0.2213 0.6768 0.053 Uiso 1 1 calc R
C8 C 0.2681(2) 0.3284(3) 0.76652(12) 0.0532(6) Uani 1 1 d .
H8A H 0.2250 0.2736 0.7942 0.064 Uiso 1 1 calc R
H8B H 0.2195 0.3878 0.7434 0.064 Uiso 1 1 calc R
C9 C 0.3457(2) 0.4233(3) 0.79901(11) 0.0546(6) Uani 1 1 d .
H9A H 0.3788 0.4906 0.7718 0.065 Uiso 1 1 calc R
H9B H 0.3066 0.4789 0.8281 0.065 Uiso 1 1 calc R
C10 C 0.3841(3) 0.2489(3) 0.87504(12) 0.0676(8) Uani 1 1 d .
H10A H 0.4410 0.2095 0.8987 0.101 Uiso 1 1 calc R
H10B H 0.3430 0.1715 0.8580 0.101 Uiso 1 1 calc R
H10C H 0.3376 0.3074 0.8990 0.101 Uiso 1 1 calc R
C11 C 0.5095(2) 0.4380(3) 0.85377(15) 0.0714(9) Uani 1 1 d .
H11A H 0.5381 0.4996 0.8237 0.107 Uiso 1 1 calc R
H11B H 0.5673 0.3840 0.8713 0.107 Uiso 1 1 calc R
H11C H 0.4748 0.4960 0.8831 0.107 Uiso 1 1 calc R
Cl1 Cl 0.56789(7) -0.16664(8) 0.59642(3) 0.0744(3) Uani 1 1 d .
Cl2 Cl 0.19347(10) -0.05787(12) 0.48637(4) 0.1068(4) Uani 1 1 d .
Mn1 Mn 0.5000 0.18176(5) 0.7500 0.03407(16) Uani 1 2 d SU
N1 N 0.32709(15) 0.2282(2) 0.72771(8) 0.0416(4) Uani 1 1 d U
N2 N 0.43089(15) 0.3382(2) 0.82820(8) 0.0448(5) Uani 1 1 d .
O1 O 0.47987(12) 0.01869(16) 0.68757(7) 0.0437(4) Uani 1 1 d .
O2 O 0.5000 0.7440(3) 0.7500 0.0648(7) Uani 1 2 d S
H2A H 0.5280 0.7746 0.7183 0.078 Uiso 0.50 1 d PR
H2B H 0.5366 0.7746 0.7790 0.078 Uiso 0.50 1 d PR
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'
Cl Cl 0.1484 0.1585 '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'
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
C6 C1 C2 120.4(2) . .
C6 C1 C7 116.6(2) . .
C2 C1 C7 123.05(19) . .
O1 C2 C1 124.3(2) . .
O1 C2 C3 120.4(2) . .
C1 C2 C3 115.3(2) . .
C4 C3 C2 123.6(2) . .
C4 C3 Cl1 119.0(2) . .
C2 C3 Cl1 117.39(18) . .
C3 C4 C5 118.9(2) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C6 C5 C4 120.9(2) . .
C6 C5 Cl2 119.7(2) . .
C4 C5 Cl2 119.4(2) . .
C5 C6 C1 120.8(3) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
N1 C7 C1 127.3(2) . .
N1 C7 H7 116.4 . .
C1 C7 H7 116.4 . .
N1 C8 C9 110.3(2) . .
N1 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
N2 C9 C8 111.7(2) . .
N2 C9 H9A 109.3 . .
C8 C9 H9A 109.3 . .
N2 C9 H9B 109.3 . .
C8 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O1 Mn1 O1 87.62(9) 3_656 .
O1 Mn1 N1 82.51(6) 3_656 3_656
O1 Mn1 N1 114.02(6) . 3_656
O1 Mn1 N1 114.02(7) 3_656 .
O1 Mn1 N1 82.51(6) . .
N1 Mn1 N1 157.89(10) 3_656 .
O1 Mn1 N2 88.34(6) 3_656 .
O1 Mn1 N2 151.74(6) . .
N1 Mn1 N2 93.13(7) 3_656 .
N1 Mn1 N2 73.69(7) . .
O1 Mn1 N2 151.73(6) 3_656 3_656
O1 Mn1 N2 88.34(6) . 3_656
N1 Mn1 N2 73.68(7) 3_656 3_656
N1 Mn1 N2 93.13(7) . 3_656
N2 Mn1 N2 107.66(9) . 3_656
C7 N1 C8 116.6(2) . .
C7 N1 Mn1 125.99(16) . .
C8 N1 Mn1 117.18(15) . .
C11 N2 C10 109.1(2) . .
C11 N2 C9 108.6(2) . .
C10 N2 C9 110.3(2) . .
C11 N2 Mn1 115.52(16) . .
C10 N2 Mn1 109.60(15) . .
C9 N2 Mn1 103.60(14) . .
C2 O1 Mn1 130.89(14) . .
H2A O2 H2B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.406(3) .
C1 C2 1.420(3) .
C1 C7 1.453(3) .
C2 O1 1.287(3) .
C2 C3 1.423(3) .
C3 C4 1.369(4) .
C3 Cl1 1.737(3) .
C4 C5 1.376(4) .
C4 H4 0.9300 .
C5 C6 1.364(4) .
C5 Cl2 1.739(3) .
C6 H6 0.9300 .
C7 N1 1.269(3) .
C7 H7 0.9300 .
C8 N1 1.476(3) .
C8 C9 1.498(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.474(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.470(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N2 1.463(3) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
Mn1 O1 2.0899(15) 3_656
Mn1 O1 2.0900(15) .
Mn1 N1 2.2412(18) 3_656
Mn1 N1 2.2412(18) .
Mn1 N2 2.4520(19) .
Mn1 N2 2.4520(19) 3_656
O2 H2A 0.8500 .
O2 H2B 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O1 0.85 2.44 2.924(3) 117.0 1_565
O2 H2B O1 0.85 2.39 2.924(3) 121.2 3_666
