#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:13:43 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175646 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344811.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_4344811
loop_
_publ_author_name
'Xu, Caixia'
'Zhang, Jianguo'
'Yin, Xin'
'Cheng, Zhenxuan'
_publ_section_title
;
 Structural Diversity and Properties of M(II) Coordination Compounds
 Constructed by 3-Hydrazino-4-amino-1,2,4-triazole Dihydrochloride as
 Starting Material.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              322
_journal_paper_doi               10.1021/acs.inorgchem.5b02434
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C4 H12 Cl2 Mn N12 O8'
_chemical_formula_weight         482.10
_chemical_name_systematic
; 
 ? 
;
_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                 104.928(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6001(8)
_cell_length_b                   19.3309(18)
_cell_length_c                   7.9310(6)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.422
_cell_measurement_theta_min      3.067
_cell_volume                     1570.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7765
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0416
_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)+(0.0483P)²+0.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                1981
_reflns_number_total             2767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02434_si_002.cif
_cod_data_source_block           140623b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4344811
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
Mn1 Mn 0.21135(5) 0.19908(3) 0.21798(7) 0.02126(18) Uani 1 1 d .
Cl1 Cl 0.71791(9) 0.19745(5) 0.27767(14) 0.0335(3) Uani 1 1 d .
Cl2 Cl 0.25838(10) 0.01590(5) 0.79354(14) 0.0336(3) Uani 1 1 d .
N1 N 0.3428(3) 0.22353(14) 0.6452(4) 0.0230(7) Uani 1 1 d .
N2 N 0.3260(3) 0.18733(14) 0.4882(4) 0.0217(7) Uani 1 1 d .
N3 N 0.4897(3) 0.14256(15) 0.6825(4) 0.0239(7) Uani 1 1 d .
N4 N 0.5952(3) 0.09815(17) 0.7550(4) 0.0372(9) Uani 1 1 d .
H4A H 0.5724 0.0695 0.8298 0.056 Uiso 1 1 d R
H4B H 0.6636 0.1233 0.8109 0.056 Uiso 1 1 d R
N5 N 0.4323(3) 0.09104(15) 0.3988(4) 0.0298(8) Uani 1 1 d .
H5 H 0.4736 0.0527 0.4267 0.036 Uiso 1 1 calc R
N6 N 0.3720(3) 0.11113(16) 0.2240(4) 0.0291(7) Uani 1 1 d .
H6A H 0.3339 0.0741 0.1629 0.035 Uiso 1 1 calc R
H6B H 0.4331 0.1272 0.1735 0.035 Uiso 1 1 calc R
N7 N 0.0818(3) 0.22006(15) -0.2120(4) 0.0246(7) Uani 1 1 d .
N8 N 0.0927(3) 0.18824(14) -0.0502(4) 0.0204(7) Uani 1 1 d .
N9 N -0.0410(3) 0.12776(15) -0.2515(4) 0.0242(7) Uani 1 1 d .
N10 N -0.1250(3) 0.07269(15) -0.3246(4) 0.0363(8) Uani 1 1 d .
H10A H -0.0907 0.0496 -0.3992 0.055 Uiso 1 1 d R
H10B H -0.2023 0.0898 -0.3811 0.055 Uiso 1 1 d R
N11 N 0.0067(3) 0.08513(15) 0.0395(4) 0.0280(8) Uani 1 1 d .
H11 H -0.0341 0.0466 0.0125 0.034 Uiso 1 1 calc R
N12 N 0.0688(3) 0.10454(15) 0.2151(4) 0.0297(8) Uani 1 1 d .
H12A H 0.1142 0.0684 0.2718 0.036 Uiso 1 1 calc R
H12B H 0.0078 0.1164 0.2707 0.036 Uiso 1 1 calc R
O1 O 0.8285(3) 0.16266(19) 0.2556(5) 0.0791(13) Uani 1 1 d .
O2 O 0.6836(4) 0.16972(18) 0.4271(4) 0.0677(11) Uani 1 1 d .
O3 O 0.7484(3) 0.26863(15) 0.3068(5) 0.0605(10) Uani 1 1 d .
O4 O 0.6107(3) 0.18770(18) 0.1313(4) 0.0607(10) Uani 1 1 d .
O5 O 0.2766(3) 0.08820(14) 0.8250(4) 0.0552(9) Uani 1 1 d .
O6 O 0.3649(3) -0.01218(17) 0.7402(5) 0.0707(11) Uani 1 1 d .
O7 O 0.1395(3) 0.00424(19) 0.6638(5) 0.0710(11) Uani 1 1 d .
O8 O 0.2483(3) -0.01629(15) 0.9534(4) 0.0542(9) Uani 1 1 d .
C1 C 0.4172(3) 0.13930(17) 0.5169(5) 0.0224(8) Uani 1 1 d .
C2 C 0.4403(4) 0.19545(17) 0.7568(5) 0.0258(9) Uani 1 1 d .
H2 H 0.4720 0.2097 0.8719 0.031 Uiso 1 1 calc R
C3 C 0.0182(3) 0.13294(17) -0.0805(5) 0.0206(8) Uani 1 1 d .
C4 C 0.0005(4) 0.18284(19) -0.3272(5) 0.0286(9) Uani 1 1 d .
H4 H -0.0255 0.1928 -0.4458 0.034 Uiso 1 1 calc 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'
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
N8 Mn1 N2 168.45(10) . .
N8 Mn1 N1 93.09(11) . 4_565
N2 Mn1 N1 95.59(11) . 4_565
N8 Mn1 N7 94.14(10) . 4_566
N2 Mn1 N7 92.91(10) . 4_566
N1 Mn1 N7 93.44(11) 4_565 4_566
N8 Mn1 N12 73.17(10) . .
N2 Mn1 N12 96.98(11) . .
N1 Mn1 N12 163.64(11) 4_565 .
N7 Mn1 N12 96.33(11) 4_566 .
N8 Mn1 N6 100.33(10) . .
N2 Mn1 N6 72.19(10) . .
N1 Mn1 N6 89.59(11) 4_565 .
N7 Mn1 N6 165.03(11) 4_566 .
N12 Mn1 N6 84.34(11) . .
O1 Cl1 O4 110.8(2) . .
O1 Cl1 O3 108.9(2) . .
O4 Cl1 O3 111.4(2) . .
O1 Cl1 O2 108.9(2) . .
O4 Cl1 O2 108.0(2) . .
O3 Cl1 O2 108.9(2) . .
O6 Cl2 O5 110.3(2) . .
O6 Cl2 O7 110.5(2) . .
O5 Cl2 O7 109.7(2) . .
O6 Cl2 O8 110.1(2) . .
O5 Cl2 O8 107.9(2) . .
O7 Cl2 O8 108.4(2) . .
C2 N1 N2 107.1(3) . .
C2 N1 Mn1 123.3(2) . 4_566
N2 N1 Mn1 128.6(2) . 4_566
C1 N2 N1 106.3(3) . .
C1 N2 Mn1 116.1(2) . .
N1 N2 Mn1 137.0(2) . .
C1 N3 C2 105.9(3) . .
C1 N3 N4 124.4(3) . .
C2 N3 N4 129.7(3) . .
N3 N4 H4A 109.1 . .
N3 N4 H4B 109.2 . .
H4A N4 H4B 109.5 . .
C1 N5 N6 112.4(3) . .
C1 N5 H5 123.8 . .
N6 N5 H5 123.8 . .
N5 N6 Mn1 110.6(2) . .
N5 N6 H6A 109.5 . .
Mn1 N6 H6A 109.5 . .
N5 N6 H6B 109.5 . .
Mn1 N6 H6B 109.5 . .
H6A N6 H6B 108.1 . .
C4 N7 N8 106.5(3) . .
C4 N7 Mn1 123.3(3) . 4_565
N8 N7 Mn1 128.5(2) . 4_565
C3 N8 N7 106.6(3) . .
C3 N8 Mn1 115.1(2) . .
N7 N8 Mn1 137.8(2) . .
C3 N9 C4 105.6(3) . .
C3 N9 N10 123.5(3) . .
C4 N9 N10 130.9(3) . .
N9 N10 H10A 109.1 . .
N9 N10 H10B 109.1 . .
H10A N10 H10B 109.5 . .
C3 N11 N12 113.8(3) . .
C3 N11 H11 123.1 . .
N12 N11 H11 123.1 . .
N11 N12 Mn1 110.1(2) . .
N11 N12 H12A 109.6 . .
Mn1 N12 H12A 109.6 . .
N11 N12 H12B 109.6 . .
Mn1 N12 H12B 109.6 . .
H12A N12 H12B 108.1 . .
N2 C1 N3 110.2(3) . .
N2 C1 N5 125.2(3) . .
N3 C1 N5 124.5(3) . .
N1 C2 N3 110.5(3) . .
N1 C2 H2 124.8 . .
N3 C2 H2 124.8 . .
N8 C3 N9 110.3(3) . .
N8 C3 N11 125.8(3) . .
N9 C3 N11 123.7(3) . .
N7 C4 N9 110.9(3) . .
N7 C4 H4 124.5 . .
N9 C4 H4 124.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N8 2.184(3) .
Mn1 N2 2.186(3) .
Mn1 N1 2.220(3) 4_565
Mn1 N7 2.243(3) 4_566
Mn1 N12 2.368(3) .
Mn1 N6 2.398(3) .
Cl1 O1 1.401(3) .
Cl1 O4 1.413(3) .
Cl1 O3 1.419(3) .
Cl1 O2 1.430(3) .
Cl2 O6 1.412(3) .
Cl2 O5 1.424(3) .
Cl2 O7 1.425(3) .
Cl2 O8 1.441(3) .
N1 C2 1.295(4) .
N1 N2 1.399(4) .
N1 Mn1 2.220(3) 4_566
N2 C1 1.317(4) .
N3 C1 1.342(4) .
N3 C2 1.351(4) .
N3 N4 1.410(4) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N5 C1 1.360(4) .
N5 N6 1.423(4) .
N5 H5 0.8600 .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 C4 1.300(5) .
N7 N8 1.401(4) .
N7 Mn1 2.243(3) 4_565
N8 C3 1.314(4) .
N9 C3 1.344(4) .
N9 C4 1.350(5) .
N9 N10 1.413(4) .
N10 H10A 0.8900 .
N10 H10B 0.8900 .
N11 C3 1.354(4) .
N11 N12 1.429(4) .
N11 H11 0.8600 .
N12 H12A 0.9000 .
N12 H12B 0.9000 .
C2 H2 0.9300 .
C4 H4 0.9300 .
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
C2 N1 N2 C1 -0.4(4) .
Mn1 N1 N2 C1 -169.5(2) 4_566
C2 N1 N2 Mn1 -170.5(3) .
Mn1 N1 N2 Mn1 20.4(5) 4_566
N8 Mn1 N2 C1 48.9(7) .
N1 Mn1 N2 C1 -89.7(3) 4_565
N7 Mn1 N2 C1 176.6(3) 4_566
N12 Mn1 N2 C1 79.8(3) .
N6 Mn1 N2 C1 -1.9(2) .
N8 Mn1 N2 N1 -141.7(5) .
N1 Mn1 N2 N1 79.7(3) 4_565
N7 Mn1 N2 N1 -14.0(3) 4_566
N12 Mn1 N2 N1 -110.8(3) .
N6 Mn1 N2 N1 167.5(3) .
C1 N5 N6 Mn1 -19.7(3) .
N8 Mn1 N6 N5 -159.2(2) .
N2 Mn1 N6 N5 11.8(2) .
N1 Mn1 N6 N5 107.8(2) 4_565
N7 Mn1 N6 N5 5.9(6) 4_566
N12 Mn1 N6 N5 -87.5(2) .
C4 N7 N8 C3 1.1(4) .
Mn1 N7 N8 C3 -164.0(2) 4_565
C4 N7 N8 Mn1 172.3(3) .
Mn1 N7 N8 Mn1 7.2(5) 4_565
N2 Mn1 N8 C3 24.5(7) .
N1 Mn1 N8 C3 163.3(2) 4_565
N7 Mn1 N8 C3 -103.1(2) 4_566
N12 Mn1 N8 C3 -7.7(2) .
N6 Mn1 N8 C3 73.1(2) .
N2 Mn1 N8 N7 -146.2(5) .
N1 Mn1 N8 N7 -7.4(3) 4_565
N7 Mn1 N8 N7 86.3(3) 4_566
N12 Mn1 N8 N7 -178.4(3) .
N6 Mn1 N8 N7 -97.6(3) .
C3 N11 N12 Mn1 -14.5(3) .
N8 Mn1 N12 N11 11.8(2) .
N2 Mn1 N12 N11 -162.0(2) .
N1 Mn1 N12 N11 -22.1(5) 4_565
N7 Mn1 N12 N11 104.2(2) 4_566
N6 Mn1 N12 N11 -90.8(2) .
N1 N2 C1 N3 0.5(4) .
Mn1 N2 C1 N3 173.0(2) .
N1 N2 C1 N5 177.6(3) .
Mn1 N2 C1 N5 -9.9(5) .
C2 N3 C1 N2 -0.4(4) .
N4 N3 C1 N2 179.8(3) .
C2 N3 C1 N5 -177.5(3) .
N4 N3 C1 N5 2.7(6) .
N6 N5 C1 N2 21.1(5) .
N6 N5 C1 N3 -162.2(3) .
N2 N1 C2 N3 0.2(4) .
Mn1 N1 C2 N3 170.0(2) 4_566
C1 N3 C2 N1 0.1(4) .
N4 N3 C2 N1 179.9(3) .
N7 N8 C3 N9 -0.7(4) .
Mn1 N8 C3 N9 -174.2(2) .
N7 N8 C3 N11 175.8(3) .
Mn1 N8 C3 N11 2.3(4) .
C4 N9 C3 N8 0.1(4) .
N10 N9 C3 N8 178.5(3) .
C4 N9 C3 N11 -176.5(3) .
N10 N9 C3 N11 1.9(5) .
N12 N11 C3 N8 9.3(5) .
N12 N11 C3 N9 -174.7(3) .
N8 N7 C4 N9 -1.1(4) .
Mn1 N7 C4 N9 165.0(2) 4_565
C3 N9 C4 N7 0.7(4) .
N10 N9 C4 N7 -177.6(3) .
