#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022989.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_7022989
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 H20 Mn2.5 N17 O6'
_chemical_formula_weight         683.84
_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                 100.848(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.353(4)
_cell_length_b                   17.977(8)
_cell_length_c                   7.836(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1294.0(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5949
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.8413
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             691
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0434
_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)+(0.0737P)²+0.3526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                2205
_reflns_number_total             2672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50460c.txt
_cod_data_source_block           3
_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 2.4.2 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      'P2(1)/c '
_cod_original_formula_sum        'C16 H20 Mn2.50 N17 O6'
_cod_database_code               7022989
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 0.74983(4) 0.11883(2) 0.48875(5) 0.03405(17) Uani 1 1 d . . .
C1 C 1.0738(4) 0.16386(16) 0.4788(4) 0.0486(8) Uani 1 1 d . . .
C2 C 1.1708(3) 0.22889(14) 0.4543(4) 0.0368(6) Uani 1 1 d . . .
C3 C 1.1139(3) 0.29989(15) 0.4402(4) 0.0438(7) Uani 1 1 d . . .
H3A H 1.0170 0.3078 0.4473 0.053 Uiso 1 1 calc R . .
C4 C 1.2006(3) 0.35853(15) 0.4158(4) 0.0422(7) Uani 1 1 d . . .
H4A H 1.1619 0.4063 0.4061 0.051 Uiso 1 1 calc R . .
C5 C 1.3153(3) 0.21951(15) 0.4449(4) 0.0406(6) Uani 1 1 d . . .
H5A H 1.3565 0.1723 0.4546 0.049 Uiso 1 1 calc R . .
C6 C 1.3979(3) 0.28035(14) 0.4212(4) 0.0358(6) Uani 1 1 d . . .
H6A H 1.4957 0.2741 0.4161 0.043 Uiso 1 1 calc R . .
C7 C 1.4295(3) 0.41313(14) 0.3714(4) 0.0369(6) Uani 1 1 d . . .
H7A H 1.3793 0.4393 0.2693 0.044 Uiso 1 1 calc R . .
H7B H 1.5216 0.3955 0.3472 0.044 Uiso 1 1 calc R . .
C8 C 1.4582(3) 0.46631(14) 0.5224(3) 0.0336(6) Uani 1 1 d . . .
H8A H 1.5141 0.4414 0.6230 0.040 Uiso 1 1 calc R . .
H8B H 1.3666 0.4822 0.5512 0.040 Uiso 1 1 calc R . .
N1 N 1.3402(2) 0.34822(11) 0.4055(3) 0.0314(5) Uani 1 1 d . . .
N2 N 0.6526(4) 0.18551(16) 0.2609(4) 0.0642(9) Uani 1 1 d . . .
N3 N 0.6805(3) 0.24480(13) 0.2211(3) 0.0414(6) Uani 1 1 d . . .
N4 N 0.6962(4) 0.30544(16) 0.1838(4) 0.0662(8) Uani 1 1 d . . .
N5 N 0.5441(3) 0.05904(14) 0.4801(4) 0.0463(6) Uani 1 1 d D . .
N6 N 0.5000 0.0000 0.5000 0.0297(6) Uani 1 2 d SD . .
O1 O 0.9467(3) 0.17980(13) 0.4891(4) 0.0649(5) Uani 1 1 d . . .
O2 O 1.1296(3) 0.10158(13) 0.4893(4) 0.0649(5) Uani 1 1 d . . .
Mn2 Mn 1.0000 0.0000 0.5000 0.0248(2) Uani 0.50 2 d SP . 1
N7 N 0.823(2) 0.0428(14) 0.294(3) 0.033(3) Uani 0.50 1 d P . 1
N8 N 0.8419(5) 0.0696(3) 0.1666(6) 0.0361(10) Uani 0.50 1 d P . 1
N9 N 0.8548(8) 0.0933(4) 0.0359(9) 0.0673(18) Uani 0.50 1 d P . 1
N10 N 0.872(3) 0.0425(11) 0.692(3) 0.034(4) Uani 0.50 1 d P . 1
N11 N 0.8810(7) 0.0455(3) 0.8346(6) 0.0368(10) Uani 0.50 1 d P . 1
N12 N 0.9003(8) 0.0479(5) 0.9858(7) 0.0681(18) Uani 0.50 1 d P . 1
O3 O 0.859(3) 0.0419(12) 0.687(3) 0.057(5) Uani 0.50 1 d PD . 2
H3C H 0.837(11) -0.004(2) 0.670(11) 0.086 Uiso 0.50 1 d PD A 2
H3D H 0.880(17) 0.050(5) 0.797(5) 0.086 Uiso 0.50 1 d PD B 2
O4 O 0.823(2) 0.0290(11) 0.325(2) 0.039(3) Uani 0.50 1 d PD . 2
H4B H 0.860(9) 0.038(4) 0.236(8) 0.058 Uiso 0.50 1 d PD C 2
H4C H 0.859(8) -0.011(3) 0.373(8) 0.058 Uiso 0.50 1 d PD D 2
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
O1 Mn1 N4 89.47(12) . 4_566
O1 Mn1 O3 92.0(6) . .
N4 Mn1 O3 92.0(6) 4_566 .
O1 Mn1 N5 177.82(10) . .
N4 Mn1 N5 90.64(11) 4_566 .
O3 Mn1 N5 90.2(6) . .
O1 Mn1 N2 86.91(11) . .
N4 Mn1 N2 96.59(14) 4_566 .
O3 Mn1 N2 171.3(6) . .
N5 Mn1 N2 90.91(11) . .
O1 Mn1 N10 89.3(5) . .
N4 Mn1 N10 92.2(6) 4_566 .
O3 Mn1 N10 2.7(10) . .
N5 Mn1 N10 92.8(5) . .
N2 Mn1 N10 170.4(5) . .
O1 Mn1 N7 86.7(6) . .
N4 Mn1 N7 175.7(6) 4_566 .
O3 Mn1 N7 86.4(8) . .
N5 Mn1 N7 93.3(6) . .
N2 Mn1 N7 85.0(5) . .
N10 Mn1 N7 86.0(8) . .
O1 Mn1 O4 90.8(5) . .
N4 Mn1 O4 170.5(4) 4_566 .
O3 Mn1 O4 78.5(7) . .
N5 Mn1 O4 89.4(5) . .
N2 Mn1 O4 92.9(4) . .
N10 Mn1 O4 78.3(7) . .
N7 Mn1 O4 8.8(8) . .
O2 C1 O1 127.2(3) . .
O2 C1 C2 117.0(3) . .
O1 C1 C2 115.8(3) . .
C5 C2 C3 118.4(2) . .
C5 C2 C1 122.0(3) . .
C3 C2 C1 119.6(3) . .
C4 C3 C2 119.7(3) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
N1 C4 C3 120.9(3) . .
N1 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C6 C5 C2 119.5(3) . .
C6 C5 H5A 120.2 . .
C2 C5 H5A 120.2 . .
N1 C6 C5 120.9(2) . .
N1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
N1 C7 C8 112.4(2) . .
N1 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
N1 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C7 C8 C8 110.4(3) . 3_866
C7 C8 H8A 109.6 . .
C8 C8 H8A 109.6 3_866 .
C7 C8 H8B 109.6 . .
C8 C8 H8B 109.6 3_866 .
H8A C8 H8B 108.1 . .
C6 N1 C4 120.4(2) . .
C6 N1 C7 120.2(2) . .
C4 N1 C7 119.3(2) . .
N3 N2 Mn1 130.0(2) . .
N4 N3 N2 173.9(4) . .
N3 N4 Mn1 146.4(3) . 4_565
N6 N5 Mn1 140.89(19) . .
N5 N6 N5 180.00(10) . 3_656
C1 O1 Mn1 135.7(2) . .
C1 O2 Mn2 121.8(2) . .
O2 Mn2 O2 180.00(7) 3_756 .
O2 Mn2 N7 88.5(6) 3_756 .
O2 Mn2 N7 91.5(6) . .
O2 Mn2 N7 91.5(6) 3_756 3_756
O2 Mn2 N7 88.5(6) . 3_756
N7 Mn2 N7 180.000(2) . 3_756
O2 Mn2 N10 83.7(5) 3_756 .
O2 Mn2 N10 96.3(5) . .
N7 Mn2 N10 87.0(9) . .
N7 Mn2 N10 93.0(9) 3_756 .
O2 Mn2 N10 96.3(5) 3_756 3_756
O2 Mn2 N10 83.7(5) . 3_756
N7 Mn2 N10 93.0(9) . 3_756
N7 Mn2 N10 87.0(9) 3_756 3_756
N10 Mn2 N10 180.000(1) . 3_756
O2 Mn2 Mn1 81.27(8) 3_756 3_756
O2 Mn2 Mn1 98.73(8) . 3_756
N7 Mn2 Mn1 134.6(8) . 3_756
N7 Mn2 Mn1 45.4(8) 3_756 3_756
N10 Mn2 Mn1 134.7(5) . 3_756
N10 Mn2 Mn1 45.3(5) 3_756 3_756
O2 Mn2 H4C 59.9(16) 3_756 .
O2 Mn2 H4C 120.1(16) . .
N7 Mn2 H4C 29.0(18) . .
N7 Mn2 H4C 151.0(18) 3_756 .
N10 Mn2 H4C 89(3) . .
N10 Mn2 H4C 91(3) 3_756 .
Mn1 Mn2 H4C 119(2) 3_756 .
N8 N7 Mn2 123.8(16) . .
N8 N7 Mn1 116.8(17) . .
Mn2 N7 Mn1 89.9(9) . .
N8 N7 H4B 39(6) . .
Mn2 N7 H4B 93(7) . .
Mn1 N7 H4B 148(9) . .
N8 N7 H4C 137(5) . .
Mn2 N7 H4C 39(4) . .
Mn1 N7 H4C 104(4) . .
H4B N7 H4C 98(6) . .
N9 N8 N7 176.0(14) . .
N9 N8 N12 37.8(4) . 1_554
N7 N8 N12 140.6(14) . 1_554
N9 N8 H4B 149(4) . .
N7 N8 H4B 31(5) . .
N12 N8 H4B 111(5) 1_554 .
N12 N9 N8 99.7(7) 1_554 .
N12 N9 N11 34.8(5) 1_554 1_554
N8 N9 N11 130.3(6) . 1_554
N11 N10 Mn2 138.7(18) . .
N11 N10 Mn1 128.1(16) . .
Mn2 N10 Mn1 89.9(6) . .
N11 N10 H3C 101(6) . .
Mn2 N10 H3C 77(6) . .
Mn1 N10 H3C 108(6) . .
N11 N10 H3D 7(7) . .
Mn2 N10 H3D 141(10) . .
Mn1 N10 H3D 123(9) . .
H3C N10 H3D 108(5) . .
N10 N11 N12 175.4(15) . .
N10 N11 N9 152.4(12) . 1_556
N12 N11 N9 30.3(5) . 1_556
N10 N11 H3D 19(10) . .
N12 N11 H3D 161(10) . .
N9 N11 H3D 136(10) 1_556 .
N9 N12 N11 114.8(9) 1_556 .
N9 N12 N8 42.5(4) 1_556 1_556
N11 N12 N8 149.9(7) . 1_556
N9 N12 H3D 112(5) 1_556 .
N11 N12 H3D 4(4) . .
N8 N12 H3D 150(6) 1_556 .
Mn1 O3 H3C 115(6) . .
Mn1 O3 H3D 126(8) . .
H3C O3 H3D 109(4) . .
Mn1 O4 H4B 123(5) . .
Mn1 O4 H4C 119(5) . .
H4B O4 H4C 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.142(2) .
Mn1 N4 2.175(3) 4_566
Mn1 O3 2.19(2) .
Mn1 N5 2.194(2) .
Mn1 N2 2.200(3) .
Mn1 N10 2.24(2) .
Mn1 N7 2.25(3) .
Mn1 O4 2.25(2) .
C1 O2 1.232(4) .
C1 O1 1.240(4) .
C1 C2 1.514(4) .
C2 C5 1.378(4) .
C2 C3 1.379(4) .
C3 C4 1.365(4) .
C3 H3A 0.9300 .
C4 N1 1.336(4) .
C4 H4A 0.9300 .
C5 C6 1.372(4) .
C5 H5A 0.9300 .
C6 N1 1.331(3) .
C6 H6A 0.9300 .
C7 N1 1.488(3) .
C7 C8 1.505(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.518(5) 3_866
C8 H8A 0.9700 .
C8 H8B 0.9700 .
N2 N3 1.154(3) .
N3 N4 1.145(3) .
N4 Mn1 2.175(3) 4_565
N5 N6 1.160(2) .
N6 N5 1.160(2) 3_656
O2 Mn2 2.202(2) .
Mn2 O2 2.202(2) 3_756
Mn2 N7 2.22(2) .
Mn2 N7 2.22(2) 3_756
Mn2 N10 2.22(2) .
Mn2 N10 2.22(2) 3_756
Mn2 Mn1 3.1572(11) 3_756
Mn2 H4C 1.51(7) .
N7 N8 1.15(2) .
N7 H4B 0.63(6) .
N7 H4C 1.16(4) .
N8 N9 1.137(8) .
N8 N12 1.658(8) 1_554
N8 H4B 0.78(5) .
N9 N12 1.031(9) 1_554
N9 N11 1.852(9) 1_554
N10 N11 1.11(2) .
N10 H3C 0.90(5) .
N10 H3D 0.82(5) .
N11 N12 1.165(8) .
N11 N9 1.852(9) 1_556
N11 H3D 0.31(6) .
N12 N9 1.031(9) 1_556
N12 N8 1.658(8) 1_556
N12 H3D 1.46(4) .
O3 H3C 0.85(2) .
O3 H3D 0.85(2) .
O4 H4B 0.85(2) .
O4 H4C 0.85(2) .
