#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102830.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_8102830
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of dichlorobis(2-pyridinealdoxime-N,N')
 manganese(II) dihydrate, MnCl2(C6H6N2O)2 · 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              651
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C12 H12 Cl2 Mn N4 O2, 2(H2 O)'
_chemical_formula_sum            'C12 H16 Cl2 Mn N4 O4'
_chemical_formula_weight         406.13
_chemical_name_systematic
; 
Dichlorobis(2-pyridinealdoxime-N,N')manganese(II) dihydrate
;
_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                 101.565(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6283(7)
_cell_length_b                   13.9519(6)
_cell_length_c                   8.7216(4)
_cell_measurement_reflns_used    6204
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.80
_cell_volume                     1743.88(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12494
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0392
_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)+(0.0332P)²+1.6701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3184
_reflns_number_total             4288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3156.cff
_cod_data_source_block           mncl2(pyao)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.24446(3) 0.49322(3) 0.37807(5) 0.02941(12) Uani 1 1 d . . .
Cl1 Cl 0.16204(6) 0.64502(6) 0.38419(10) 0.0463(2) Uani 1 1 d . . .
Cl2 Cl 0.33276(5) 0.53913(5) 0.17676(8) 0.03857(18) Uani 1 1 d . . .
O1 O 0.42339(16) 0.59911(17) 0.6301(3) 0.0546(6) Uani 1 1 d . . .
H1A H 0.3839 0.6428 0.6305 0.082 Uiso 1 1 calc R . .
O2 O 0.13969(18) 0.44336(19) 0.6859(2) 0.0539(6) Uani 1 1 d . . .
H2A H 0.1753 0.4880 0.7253 0.081 Uiso 1 1 calc R . .
N1 N 0.31828(16) 0.34653(17) 0.4359(3) 0.0338(5) Uani 1 1 d . . .
N2 N 0.37823(17) 0.51598(17) 0.5688(3) 0.0354(5) Uani 1 1 d . . .
N3 N 0.12503(15) 0.41991(16) 0.2159(3) 0.0298(5) Uani 1 1 d . . .
N4 N 0.13889(17) 0.43743(17) 0.5271(3) 0.0357(5) Uani 1 1 d . . .
C1 C 0.2885(2) 0.2607(2) 0.3784(4) 0.0434(7) Uani 1 1 d . . .
H1 H 0.2314 0.2575 0.3041 0.052 Uiso 1 1 calc R . .
C2 C 0.3365(3) 0.1763(2) 0.4213(4) 0.0533(9) Uani 1 1 d . . .
H2 H 0.3129 0.1169 0.3771 0.064 Uiso 1 1 calc R . .
C3 C 0.4185(3) 0.1801(3) 0.5286(5) 0.0577(10) Uani 1 1 d . . .
H3 H 0.4526 0.1233 0.5614 0.069 Uiso 1 1 calc R . .
C4 C 0.4503(2) 0.2675(3) 0.5878(4) 0.0510(8) Uani 1 1 d . . .
H4 H 0.5077 0.2721 0.6611 0.061 Uiso 1 1 calc R . .
C5 C 0.3984(2) 0.3492(2) 0.5403(3) 0.0360(6) Uani 1 1 d . . .
C6 C 0.43031(19) 0.4428(2) 0.6028(3) 0.0392(7) Uani 1 1 d . . .
H6 H 0.4900 0.4493 0.6690 0.047 Uiso 1 1 calc R . .
C7 C 0.1149(2) 0.4140(2) 0.0608(3) 0.0357(6) Uani 1 1 d . . .
H7 H 0.1646 0.4357 0.0142 0.043 Uiso 1 1 calc R . .
C8 C 0.0353(2) 0.3777(2) -0.0357(3) 0.0402(7) Uani 1 1 d . . .
H8 H 0.0305 0.3748 -0.1458 0.048 Uiso 1 1 calc R . .
C9 C -0.0362(2) 0.3461(2) 0.0316(4) 0.0423(7) Uani 1 1 d . . .
H9 H -0.0916 0.3212 -0.0316 0.051 Uiso 1 1 calc R . .
C10 C -0.0271(2) 0.3507(2) 0.1918(4) 0.0392(7) Uani 1 1 d . . .
H10 H -0.0758 0.3285 0.2404 0.047 Uiso 1 1 calc R . .
C11 C 0.05388(18) 0.38820(19) 0.2807(3) 0.0304(6) Uani 1 1 d . . .
C12 C 0.0653(2) 0.3981(2) 0.4507(3) 0.0364(6) Uani 1 1 d . . .
H12 H 0.0185 0.3755 0.5030 0.044 Uiso 1 1 calc R . .
O3 O 0.74865(19) 0.07681(19) 0.6766(3) 0.0650(7) Uani 1 1 d . . .
H3A H 0.7303 0.1294 0.7064 0.098 Uiso 1 1 d R . .
H3B H 0.7159 0.0715 0.5861 0.098 Uiso 1 1 d R . .
O4 O 0.70081(19) 0.26664(18) 0.3486(3) 0.0686(8) Uani 1 1 d . . .
H4A H 0.6939 0.2084 0.3249 0.103 Uiso 1 1 d R . .
H4B H 0.7443 0.2734 0.4269 0.103 Uiso 1 1 d R . .
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'
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'
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'
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
_geom_angle_publ_flag
N3 Mn1 N1 90.25(8) . . ?
N3 Mn1 N2 160.88(8) . . ?
N1 Mn1 N2 71.13(9) . . ?
N3 Mn1 N4 71.59(8) . . ?
N1 Mn1 N4 85.19(8) . . ?
N2 Mn1 N4 101.68(9) . . ?
N3 Mn1 Cl1 94.77(6) . . ?
N1 Mn1 Cl1 165.83(6) . . ?
N2 Mn1 Cl1 102.39(6) . . ?
N4 Mn1 Cl1 83.85(6) . . ?
N3 Mn1 Cl2 96.98(6) . . ?
N1 Mn1 Cl2 95.53(6) . . ?
N2 Mn1 Cl2 89.32(6) . . ?
N4 Mn1 Cl2 168.56(6) . . ?
Cl1 Mn1 Cl2 96.99(3) . . ?
N2 O1 H1A 109.5 . . ?
N4 O2 H2A 109.5 . . ?
C5 N1 C1 117.2(3) . . ?
C5 N1 Mn1 115.51(19) . . ?
C1 N1 Mn1 127.3(2) . . ?
C6 N2 O1 111.4(2) . . ?
C6 N2 Mn1 115.85(19) . . ?
O1 N2 Mn1 131.14(18) . . ?
C7 N3 C11 117.7(2) . . ?
C7 N3 Mn1 125.26(18) . . ?
C11 N3 Mn1 116.65(17) . . ?
C12 N4 O2 112.8(2) . . ?
C12 N4 Mn1 115.79(19) . . ?
O2 N4 Mn1 131.36(18) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 116.9(3) . . ?
C4 C5 C6 120.7(3) . . ?
N2 C6 C5 120.0(3) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N3 C7 C8 123.1(3) . . ?
N3 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N3 C11 C10 122.2(3) . . ?
N3 C11 C12 116.8(2) . . ?
C10 C11 C12 121.0(3) . . ?
N4 C12 C11 119.0(3) . . ?
N4 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
H3A O3 H3B 102.2 . . ?
H4A O4 H4B 110.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N3 2.260(2) . ?
Mn1 N1 2.322(2) . ?
Mn1 N2 2.322(2) . ?
Mn1 N4 2.342(2) . ?
Mn1 Cl1 2.4428(8) . ?
Mn1 Cl2 2.4639(8) . ?
O1 N2 1.388(3) . ?
O1 H1A 0.8400 . ?
O2 N4 1.385(3) . ?
O2 H2A 0.8400 . ?
N1 C5 1.333(4) . ?
N1 C1 1.337(4) . ?
N2 C6 1.273(4) . ?
N3 C7 1.333(3) . ?
N3 C11 1.355(3) . ?
N4 C12 1.272(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.455(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.464(4) . ?
C12 H12 0.9500 . ?
O3 H3A 0.8400 . ?
O3 H3B 0.8400 . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
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
O1 H1A O4 0.84 1.80 2.642(3) 174.3 3_666
O2 H2A O3 0.84 1.77 2.605(3) 175.2 2_656
O3 H3A O4 0.84 2.01 2.816(4) 160.4 4_566
O3 H3B Cl2 0.84 2.31 3.118(2) 162.9 2_645
O4 H4A Cl2 0.84 2.39 3.213(3) 165.4 2_645
O4 H4B Cl1 0.84 2.23 3.017(3) 155.5 3_666
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Mn1 N1 C5 -177.9(2) . . . . ?
N2 Mn1 N1 C5 -2.28(19) . . . . ?
N4 Mn1 N1 C5 -106.4(2) . . . . ?
Cl1 Mn1 N1 C5 -66.9(3) . . . . ?
Cl2 Mn1 N1 C5 85.10(19) . . . . ?
N3 Mn1 N1 C1 0.9(2) . . . . ?
N2 Mn1 N1 C1 176.5(3) . . . . ?
N4 Mn1 N1 C1 72.4(2) . . . . ?
Cl1 Mn1 N1 C1 111.8(3) . . . . ?
Cl2 Mn1 N1 C1 -96.2(2) . . . . ?
N3 Mn1 N2 C6 19.4(4) . . . . ?
N1 Mn1 N2 C6 5.8(2) . . . . ?
N4 Mn1 N2 C6 86.5(2) . . . . ?
Cl1 Mn1 N2 C6 172.7(2) . . . . ?
Cl2 Mn1 N2 C6 -90.3(2) . . . . ?
N3 Mn1 N2 O1 -176.7(2) . . . . ?
N1 Mn1 N2 O1 169.7(3) . . . . ?
N4 Mn1 N2 O1 -109.5(2) . . . . ?
Cl1 Mn1 N2 O1 -23.4(2) . . . . ?
Cl2 Mn1 N2 O1 73.7(2) . . . . ?
N1 Mn1 N3 C7 -98.1(2) . . . . ?
N2 Mn1 N3 C7 -111.0(3) . . . . ?
N4 Mn1 N3 C7 177.0(2) . . . . ?
Cl1 Mn1 N3 C7 95.1(2) . . . . ?
Cl2 Mn1 N3 C7 -2.5(2) . . . . ?
N1 Mn1 N3 C11 88.86(19) . . . . ?
N2 Mn1 N3 C11 76.0(3) . . . . ?
N4 Mn1 N3 C11 4.02(18) . . . . ?
Cl1 Mn1 N3 C11 -77.87(19) . . . . ?
Cl2 Mn1 N3 C11 -175.53(18) . . . . ?
N3 Mn1 N4 C12 -3.1(2) . . . . ?
N1 Mn1 N4 C12 -95.0(2) . . . . ?
N2 Mn1 N4 C12 -164.6(2) . . . . ?
Cl1 Mn1 N4 C12 94.0(2) . . . . ?
Cl2 Mn1 N4 C12 -0.8(5) . . . . ?
N3 Mn1 N4 O2 -179.6(3) . . . . ?
N1 Mn1 N4 O2 88.5(3) . . . . ?
N2 Mn1 N4 O2 18.9(3) . . . . ?
Cl1 Mn1 N4 O2 -82.5(2) . . . . ?
Cl2 Mn1 N4 O2 -177.3(2) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
Mn1 N1 C1 C2 -178.9(2) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C1 N1 C5 C4 0.6(4) . . . . ?
Mn1 N1 C5 C4 179.5(2) . . . . ?
C1 N1 C5 C6 -179.8(3) . . . . ?
Mn1 N1 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 N1 -1.1(5) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
O1 N2 C6 C5 -175.7(3) . . . . ?
Mn1 N2 C6 C5 -8.7(4) . . . . ?
N1 C5 C6 N2 6.6(4) . . . . ?
C4 C5 C6 N2 -173.8(3) . . . . ?
C11 N3 C7 C8 0.4(4) . . . . ?
Mn1 N3 C7 C8 -172.6(2) . . . . ?
N3 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C7 N3 C11 C10 0.0(4) . . . . ?
Mn1 N3 C11 C10 173.6(2) . . . . ?
C7 N3 C11 C12 -178.2(3) . . . . ?
Mn1 N3 C11 C12 -4.6(3) . . . . ?
C9 C10 C11 N3 -0.5(4) . . . . ?
C9 C10 C11 C12 177.6(3) . . . . ?
O2 N4 C12 C11 179.0(2) . . . . ?
Mn1 N4 C12 C11 1.9(4) . . . . ?
N3 C11 C12 N4 1.8(4) . . . . ?
C10 C11 C12 N4 -176.4(3) . . . . ?
