#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:45:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179934 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022990.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_7022990
loop_
_publ_author_name
'Wang, Kun'
'Yi, Xiu-Chun'
'Wang, Xuan'
'Li, Xiu-Bing'
'Gao, En-Qing'
_publ_section_title
;
 Structures and magnetic properties of copper(II) and manganese(II)
 polymers derived from pseudohalides and a flexible zwitterionic
 dicarboxylate ligand.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8748
_journal_page_last               8760
_journal_paper_doi               10.1039/c3dt50460c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C16 H18 Mn2 N14 O5'
_chemical_formula_weight         596.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.442(6)
_cell_angle_beta                 91.110(5)
_cell_angle_gamma                115.871(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1109(17)
_cell_length_b                   11.0032(18)
_cell_length_c                   12.373(2)
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.24
_cell_volume                     1236.3(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15448
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.8997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+2.2734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3431
_reflns_number_total             4785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50460c.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7022990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mn1 Mn 0.88635(7) 0.92713(6) 0.24788(5) 0.02771(18) Uani 1 1 d .
Mn2 Mn 1.0000 1.0000 0.0000 0.0263(2) Uani 1 2 d S
Mn3 Mn 1.0000 1.0000 0.5000 0.0264(2) Uani 1 2 d S
C1 C 0.6733(5) 0.9081(4) 0.0609(4) 0.0318(10) Uani 1 1 d .
C2 C 0.5143(4) 0.8441(4) 0.0191(3) 0.0311(9) Uani 1 1 d .
C3 C 0.4055(5) 0.8458(4) 0.0831(4) 0.0347(10) Uani 1 1 d .
H3A H 0.4293 0.8862 0.1528 0.042 Uiso 1 1 calc R
C4 C 0.2632(5) 0.7889(4) 0.0450(4) 0.0358(10) Uani 1 1 d .
H4A H 0.1906 0.7935 0.0876 0.043 Uiso 1 1 calc R
C5 C 0.3304(5) 0.7222(5) -0.1174(4) 0.0457(12) Uani 1 1 d .
H5A H 0.3036 0.6781 -0.1857 0.055 Uiso 1 1 calc R
C6 C 0.4753(5) 0.7826(5) -0.0832(4) 0.0464(13) Uani 1 1 d .
H6A H 0.5471 0.7821 -0.1288 0.056 Uiso 1 1 calc R
C7 C 0.0694(5) 0.6552(5) -0.0913(4) 0.0386(11) Uani 1 1 d .
H7A H 0.0620 0.6581 -0.1693 0.046 Uiso 1 1 calc R
H7B H 0.0160 0.7016 -0.0592 0.046 Uiso 1 1 calc R
C8 C 0.0002(5) 0.5091(5) -0.0606(4) 0.0376(11) Uani 1 1 d .
H8A H 0.0528 0.4631 -0.0946 0.045 Uiso 1 1 calc R
H8B H -0.1005 0.4658 -0.0896 0.045 Uiso 1 1 calc R
O1 O 0.7681(3) 0.9511(3) -0.0088(2) 0.0372(7) Uani 1 1 d .
O2 O 0.6930(3) 0.9104(3) 0.1607(2) 0.0416(8) Uani 1 1 d .
O5 O 1.4121(9) 1.5823(7) 0.1852(6) 0.163(3) Uani 1 1 d .
N1 N 1.0296(3) 1.1079(3) 0.1590(2) 0.0244(6) Uani 1 1 d .
N2 N 1.1422(5) 1.1950(4) 0.1947(3) 0.0401(9) Uani 1 1 d .
N3 N 1.2507(6) 1.2818(5) 0.2299(4) 0.0740(16) Uani 1 1 d .
N4 N 0.9314(4) 0.8054(4) 0.1040(3) 0.0244(6) Uani 1 1 d .
N5 N 0.8381(10) 0.7239(8) 0.0796(4) 0.092(2) Uani 1 1 d .
N6 N 0.7197(8) 0.6089(7) 0.0489(7) 0.119(3) Uani 1 1 d .
N7 N 0.8609(4) 1.0518(4) 0.3847(3) 0.0308(8) Uani 1 1 d .
N8 N 0.8670(4) 1.1608(4) 0.3733(3) 0.0377(9) Uani 1 1 d .
N9 N 0.8689(6) 1.2648(5) 0.3619(4) 0.0657(14) Uani 1 1 d .
N10 N 1.0832(5) 0.9485(4) 0.3484(3) 0.0370(9) Uani 1 1 d .
N11 N 1.1505(16) 0.8822(13) 0.3271(9) 0.045(3) Uani 0.50 1 d P
N11' N 1.1856(17) 0.9591(15) 0.3195(10) 0.056(4) Uani 0.50 1 d P
N12 N 1.2106(19) 0.8206(19) 0.3074(9) 0.107(6) Uani 0.50 1 d P
N12' N 1.3059(16) 0.984(3) 0.2829(12) 0.152(9) Uani 0.50 1 d P
N14 N 0.2273(4) 0.7261(4) -0.0535(3) 0.0338(8) Uani 1 1 d .
O3 O 0.8402(3) 0.7915(3) 0.4935(2) 0.0392(8) Uani 1 1 d .
C9 C 0.7755(5) 0.7099(4) 0.4155(4) 0.0320(10) Uani 1 1 d .
C10 C 0.7018(5) 0.5622(4) 0.4422(3) 0.0313(9) Uani 1 1 d .
O4 O 0.7600(4) 0.7364(3) 0.3203(2) 0.0430(8) Uani 1 1 d .
C11 C 0.5882(5) 0.4676(4) 0.3776(4) 0.0368(10) Uani 1 1 d .
H11A H 0.5609 0.4914 0.3126 0.044 Uiso 1 1 calc R
C14 C 0.7447(6) 0.5213(5) 0.5351(4) 0.0449(12) Uani 1 1 d .
H14A H 0.8232 0.5829 0.5788 0.054 Uiso 1 1 calc R
C12 C 0.5154(5) 0.3380(4) 0.4098(4) 0.0396(11) Uani 1 1 d .
H12A H 0.4361 0.2747 0.3676 0.047 Uiso 1 1 calc R
C13 C 0.6718(6) 0.3903(5) 0.5625(4) 0.0471(13) Uani 1 1 d .
H13A H 0.7022 0.3626 0.6244 0.056 Uiso 1 1 calc R
N13 N 0.5573(4) 0.3015(4) 0.5015(3) 0.0365(9) Uani 1 1 d .
C15 C 0.4774(5) 0.1598(4) 0.5348(4) 0.0442(12) Uani 1 1 d .
H15A H 0.3741 0.1242 0.5128 0.053 Uiso 1 1 calc R
H15B H 0.4847 0.1585 0.6130 0.053 Uiso 1 1 calc R
C16 C 0.5420(5) 0.0723(4) 0.4835(4) 0.0394(11) Uani 1 1 d .
H16A H 0.6448 0.1068 0.5065 0.047 Uiso 1 1 calc R
H16B H 0.5361 0.0746 0.4053 0.047 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'
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
O2 Mn1 O4 90.72(13) . .
O2 Mn1 N7 93.50(13) . .
O4 Mn1 N7 94.29(13) . .
O2 Mn1 N1 91.49(12) . .
O4 Mn1 N1 172.00(13) . .
N7 Mn1 N1 93.25(13) . .
O2 Mn1 N10 176.40(14) . .
O4 Mn1 N10 88.46(14) . .
N7 Mn1 N10 83.07(14) . .
N1 Mn1 N10 89.79(14) . .
O2 Mn1 N4 89.57(13) . .
O4 Mn1 N4 88.36(13) . .
N7 Mn1 N4 175.91(13) . .
N1 Mn1 N4 83.97(12) . .
N10 Mn1 N4 93.91(14) . .
O1 Mn2 O1 180.0 . 2_775
O1 Mn2 N1 88.44(12) . 2_775
O1 Mn2 N1 91.56(12) 2_775 2_775
O1 Mn2 N1 91.56(12) . .
O1 Mn2 N1 88.44(12) 2_775 .
N1 Mn2 N1 180.00(8) 2_775 .
O1 Mn2 N4 94.00(12) . 2_775
O1 Mn2 N4 86.00(12) 2_775 2_775
N1 Mn2 N4 83.94(12) 2_775 2_775
N1 Mn2 N4 96.06(12) . 2_775
O1 Mn2 N4 86.00(12) . .
O1 Mn2 N4 94.00(12) 2_775 .
N1 Mn2 N4 96.06(12) 2_775 .
N1 Mn2 N4 83.94(12) . .
N4 Mn2 N4 180.0 2_775 .
O3 Mn3 O3 180.000(1) . 2_776
O3 Mn3 N10 86.47(13) . .
O3 Mn3 N10 93.53(14) 2_776 .
O3 Mn3 N10 93.53(14) . 2_776
O3 Mn3 N10 86.47(14) 2_776 2_776
N10 Mn3 N10 180.000(1) . 2_776
O3 Mn3 N7 91.32(13) . .
O3 Mn3 N7 88.68(13) 2_776 .
N10 Mn3 N7 83.13(13) . .
N10 Mn3 N7 96.87(13) 2_776 .
O3 Mn3 N7 88.68(13) . 2_776
O3 Mn3 N7 91.32(13) 2_776 2_776
N10 Mn3 N7 96.87(13) . 2_776
N10 Mn3 N7 83.13(13) 2_776 2_776
N7 Mn3 N7 180.000(1) . 2_776
O2 C1 O1 128.1(4) . .
O2 C1 C2 115.7(4) . .
O1 C1 C2 116.2(4) . .
C3 C2 C6 118.5(4) . .
C3 C2 C1 120.6(4) . .
C6 C2 C1 121.0(4) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
N14 C4 C3 120.2(4) . .
N14 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N14 C5 C6 120.5(4) . .
N14 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C5 C6 C2 119.7(4) . .
C5 C6 H6A 120.2 . .
C2 C6 H6A 120.2 . .
N14 C7 C8 111.4(3) . .
N14 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N14 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 C8 C8 114.5(5) . 2_565
C7 C8 H8A 108.6 . .
C8 C8 H8A 108.6 2_565 .
C7 C8 H8B 108.6 . .
C8 C8 H8B 108.6 2_565 .
H8A C8 H8B 107.6 . .
C1 O1 Mn2 130.5(3) . .
C1 O2 Mn1 127.5(3) . .
N2 N1 Mn2 124.8(3) . .
N2 N1 Mn1 124.3(3) . .
Mn2 N1 Mn1 96.29(12) . .
N3 N2 N1 178.6(5) . .
N5 N4 Mn1 110.3(4) . .
N5 N4 Mn2 116.5(4) . .
Mn1 N4 Mn2 88.40(13) . .
N4 N5 N6 175.1(7) . .
N8 N7 Mn1 122.2(3) . .
N8 N7 Mn3 126.7(3) . .
Mn1 N7 Mn3 93.26(13) . .
N9 N8 N7 178.2(5) . .
N11' N10 N11 38.8(8) . .
N11' N10 Mn3 137.3(7) . .
N11 N10 Mn3 134.0(6) . .
N11' N10 Mn1 126.7(7) . .
N11 N10 Mn1 122.1(6) . .
Mn3 N10 Mn1 93.28(16) . .
N11' N11 N12 121(3) . .
N11' N11 N10 59.4(15) . .
N12 N11 N10 179.3(19) . .
N11' N11 N12' 48(2) . .
N12 N11 N12' 73.7(12) . .
N10 N11 N12' 107.0(14) . .
N11 N11' N10 82(2) . .
N11 N11' N12' 105(2) . .
N10 N11' N12' 173(2) . .
N11 N11' N12 35.2(16) . .
N10 N11' N12 117.0(15) . .
N12' N11' N12 69.5(14) . .
N11 N12 N11' 23.6(11) . .
N11 N12 N12' 66.7(11) . .
N11' N12 N12' 43.2(8) . .
N11' N12' N11 27.7(8) . .
N11' N12' N12 67.3(13) . .
N11 N12' N12 39.6(7) . .
C4 N14 C5 120.8(4) . .
C4 N14 C7 119.7(4) . .
C5 N14 C7 119.4(4) . .
C9 O3 Mn3 131.6(3) . .
O3 C9 O4 127.5(4) . .
O3 C9 C10 115.3(4) . .
O4 C9 C10 117.1(4) . .
C11 C10 C14 118.6(4) . .
C11 C10 C9 121.3(4) . .
C14 C10 C9 120.0(4) . .
C9 O4 Mn1 125.9(3) . .
C12 C11 C10 119.5(4) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C13 C14 C10 119.9(4) . .
C13 C14 H14A 120.1 . .
C10 C14 H14A 120.1 . .
N13 C12 C11 120.6(4) . .
N13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
N13 C13 C14 120.6(4) . .
N13 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
C13 N13 C12 120.6(4) . .
C13 N13 C15 119.5(4) . .
C12 N13 C15 119.9(4) . .
N13 C15 C16 110.2(4) . .
N13 C15 H15A 109.6 . .
C16 C15 H15A 109.6 . .
N13 C15 H15B 109.6 . .
C16 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C15 C16 C16 109.7(5) . 2_656
C15 C16 H16A 109.7 . .
C16 C16 H16A 109.7 2_656 .
C15 C16 H16B 109.7 . .
C16 C16 H16B 109.7 2_656 .
H16A C16 H16B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.146(3) .
Mn1 O4 2.169(3) .
Mn1 N7 2.223(3) .
Mn1 N1 2.236(3) .
Mn1 N10 2.244(4) .
Mn1 N4 2.352(4) .
Mn2 O1 2.164(3) .
Mn2 O1 2.164(3) 2_775
Mn2 N1 2.199(3) 2_775
Mn2 N1 2.199(3) .
Mn2 N4 2.386(4) 2_775
Mn2 N4 2.386(4) .
Mn3 O3 2.151(3) .
Mn3 O3 2.151(3) 2_776
Mn3 N10 2.221(4) .
Mn3 N10 2.221(4) 2_776
Mn3 N7 2.243(3) .
Mn3 N7 2.243(3) 2_776
C1 O2 1.244(5) .
C1 O1 1.248(5) .
C1 C2 1.516(6) .
C2 C3 1.375(6) .
C2 C6 1.374(6) .
C3 C4 1.359(6) .
C3 H3A 0.9300 .
C4 N14 1.337(6) .
C4 H4A 0.9300 .
C5 N14 1.335(6) .
C5 C6 1.367(6) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 N14 1.492(5) .
C7 C8 1.515(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.522(9) 2_565
C8 H8A 0.9700 .
C8 H8B 0.9700 .
N1 N2 1.184(5) .
N2 N3 1.156(6) .
N4 N5 1.006(9) .
N5 N6 1.341(10) .
N7 N8 1.188(5) .
N8 N9 1.151(5) .
N10 N11' 1.061(15) .
N10 N11 1.220(12) .
N11 N11' 0.772(13) .
N11 N12 1.113(15) .
N11 N12' 1.60(2) .
N11' N12' 1.22(2) .
N11' N12 1.651(18) .
N12 N12' 1.68(3) .
O3 C9 1.246(5) .
C9 O4 1.249(5) .
C9 C10 1.518(6) .
C10 C11 1.375(6) .
C10 C14 1.381(6) .
C11 C12 1.371(6) .
C11 H11A 0.9300 .
C14 C13 1.364(6) .
C14 H14A 0.9300 .
C12 N13 1.340(6) .
C12 H12A 0.9300 .
C13 N13 1.335(6) .
C13 H13A 0.9300 .
N13 C15 1.491(5) .
C15 C16 1.506(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C16 1.520(8) 2_656
C16 H16A 0.9700 .
C16 H16B 0.9700 .
