#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:23:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180010 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/04/7030438.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_7030438
loop_
_publ_author_name
'Ma, Yu'
'Wang, Kun'
'Gao, En-Qing'
'Song, You'
_publ_section_title
;
 Mixed azide-carboxylate bridged tri- and tetranuclear Mn(II) clusters in
 coordination polymers derived from a zwitterionic dicarboxylate ligand:
 structures and magnetism.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7714
_journal_page_last               7722
_journal_paper_doi               10.1039/c0dt00288g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C14 H18 Mn2 N14 O7'
_chemical_formula_weight         604.30
_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                78.3440(10)
_cell_angle_beta                 73.3940(10)
_cell_angle_gamma                71.7290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2653(3)
_cell_length_b                   11.4037(4)
_cell_length_c                   13.7104(4)
_cell_measurement_reflns_used    9399
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.30
_cell_volume                     1166.93(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14514
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.7336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       patch
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0394
_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)+(0.0583P)²+2.3998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                4167
_reflns_number_total             4495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00288g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7030438
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
Mn1A Mn -0.01334(5) 0.82667(4) 0.21658(3) 0.02699(13) Uani 1 1 d .
Mn2A Mn 0.17944(5) 1.04378(4) -0.01049(3) 0.02346(13) Uani 1 1 d .
C1 C 0.3731(4) 0.7801(2) 0.0816(2) 0.0248(5) Uani 1 1 d .
C2 C 0.5443(4) 0.6757(3) 0.0643(2) 0.0313(6) Uani 1 1 d .
H2A H 0.5492 0.6329 0.0087 0.038 Uiso 1 1 calc R
H2B H 0.6425 0.7119 0.0437 0.038 Uiso 1 1 calc R
C3 C 0.6921(4) 0.5696(3) 0.2017(2) 0.0325(6) Uani 1 1 d .
H3A H 0.7729 0.6159 0.1741 0.039 Uiso 1 1 calc R
C4 C 0.4434(4) 0.5194(3) 0.1954(2) 0.0343(7) Uani 1 1 d .
H4A H 0.3536 0.5312 0.1632 0.041 Uiso 1 1 calc R
C5 C 0.4529(4) 0.4354(3) 0.2827(2) 0.0360(7) Uani 1 1 d .
H5A H 0.3699 0.3906 0.3093 0.043 Uiso 1 1 calc R
C6 C 0.7069(4) 0.4862(3) 0.2887(2) 0.0335(6) Uani 1 1 d .
H6A H 0.7983 0.4759 0.3192 0.040 Uiso 1 1 calc R
C7 C 0.5865(4) 0.4179(3) 0.3307(2) 0.0285(6) Uani 1 1 d .
C8 C 0.5968(4) 0.3280(3) 0.4251(2) 0.0269(6) Uani 1 1 d .
C9 C 0.6716(4) 0.3450(3) 0.4993(2) 0.0299(6) Uani 1 1 d .
H9A H 0.7197 0.4115 0.4887 0.036 Uiso 1 1 calc R
C10 C 0.5260(4) 0.2282(3) 0.4444(2) 0.0306(6) Uani 1 1 d .
H10A H 0.4752 0.2147 0.3968 0.037 Uiso 1 1 calc R
C11 C 0.5308(4) 0.1494(3) 0.5339(2) 0.0291(6) Uani 1 1 d .
H11A H 0.4826 0.0827 0.5467 0.035 Uiso 1 1 calc R
C12 C 0.6733(4) 0.2628(3) 0.5875(2) 0.0286(6) Uani 1 1 d .
H12A H 0.7231 0.2737 0.6367 0.034 Uiso 1 1 calc R
C13 C 0.6026(3) 0.0808(3) 0.6996(2) 0.0258(6) Uani 1 1 d .
H13A H 0.6807 0.0938 0.7350 0.031 Uiso 1 1 calc R
H13B H 0.6458 -0.0043 0.6837 0.031 Uiso 1 1 calc R
C14 C 0.4181(3) 0.1007(2) 0.7700(2) 0.0231(5) Uani 1 1 d .
O1 O 0.3543(3) 0.85829(19) 0.00558(16) 0.0337(5) Uani 1 1 d .
O2 O 0.2703(3) 0.77709(19) 0.16777(15) 0.0304(4) Uani 1 1 d .
O3 O 0.4113(3) 0.0618(2) 0.86292(15) 0.0314(5) Uani 1 1 d .
O4 O 0.2925(3) 0.1506(2) 0.72993(16) 0.0384(5) Uani 1 1 d .
O5 O 0.2755(3) 1.1057(2) 0.09404(17) 0.0354(5) Uani 1 1 d D
H5C H 0.379(3) 1.069(3) 0.102(3) 0.053(12) Uiso 1 1 d D
H5D H 0.239(5) 1.174(2) 0.122(3) 0.053(12) Uiso 1 1 d D
N1 N -0.0192(4) 0.9231(4) 0.3402(2) 0.0532(8) Uani 1 1 d .
N2 N -0.0986(4) 0.9175(3) 0.4251(2) 0.0406(6) Uani 1 1 d .
N3 N -0.1779(5) 0.9134(4) 0.5099(3) 0.0652(10) Uani 1 1 d .
N4 N -0.0526(3) 1.0087(2) 0.11196(17) 0.0255(5) Uani 1 1 d U
N5 N -0.1505(6) 1.0999(4) 0.1642(3) 0.0739(11) Uani 1 1 d U
N6 N -0.2175(12) 1.1812(5) 0.2147(5) 0.191(5) Uani 1 1 d U
N7 N 0.0316(3) 1.2370(2) -0.0686(2) 0.0328(6) Uani 1 1 d .
N8 N -0.0747(4) 1.3264(3) -0.0385(2) 0.0420(7) Uani 1 1 d .
N9 N -0.1798(7) 1.4148(4) -0.0131(4) 0.0962(17) Uani 1 1 d .
N10 N 0.0219(4) 0.6406(3) 0.3040(3) 0.0600(10) Uani 1 1 d .
N11 N -0.0707(4) 0.6184(3) 0.3830(2) 0.0405(6) Uani 1 1 d .
N12 N -0.1622(5) 0.5921(3) 0.4610(3) 0.0570(8) Uani 1 1 d .
N13 N 0.5621(3) 0.5843(2) 0.15646(18) 0.0278(5) Uani 1 1 d .
N14 N 0.6040(3) 0.1669(2) 0.60339(16) 0.0240(5) Uani 1 1 d .
OW1 O 0.1558(7) 1.3323(4) 0.1617(3) 0.1068(16) Uani 1 1 d D
H1D H 0.070(7) 1.376(4) 0.138(5) 0.160 Uiso 1 1 d D
H1C H 0.123(9) 1.315(6) 0.2283(12) 0.160 Uiso 1 1 d D
OW2 O 0.0909(5) 1.3219(3) 0.3701(2) 0.0671(8) Uani 1 1 d D
H2C H 0.092(8) 1.366(4) 0.414(3) 0.101 Uiso 1 1 d D
H2D H 0.118(8) 1.245(2) 0.397(4) 0.10(2) Uiso 1 1 d D
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
O4 Mn1A O2 172.24(9) 2_566 .
O4 Mn1A N1 90.42(11) 2_566 .
O2 Mn1A N1 93.05(10) . .
O4 Mn1A N10 87.15(10) 2_566 .
O2 Mn1A N10 85.58(10) . .
N1 Mn1A N10 96.23(15) . .
O4 Mn1A N4 92.15(8) 2_566 .
O2 Mn1A N4 94.77(8) . .
N1 Mn1A N4 90.26(12) . .
N10 Mn1A N4 173.48(13) . .
O4 Mn1A N7 86.86(9) 2_566 2_575
O2 Mn1A N7 91.05(9) . 2_575
N1 Mn1A N7 168.53(12) . 2_575
N10 Mn1A N7 94.77(13) . 2_575
N4 Mn1A N7 78.72(9) . 2_575
O5 Mn2A O1 92.18(9) . .
O5 Mn2A O3 91.72(8) . 1_564
O1 Mn2A O3 78.85(8) . 1_564
O5 Mn2A N4 174.15(9) . 2_575
O1 Mn2A N4 92.43(9) . 2_575
O3 Mn2A N4 92.71(8) 1_564 2_575
O5 Mn2A N4 92.45(9) . .
O1 Mn2A N4 97.42(8) . .
O3 Mn2A N4 174.52(9) 1_564 .
N4 Mn2A N4 83.38(9) 2_575 .
O5 Mn2A N7 95.15(9) . .
O1 Mn2A N7 165.85(9) . .
O3 Mn2A N7 88.83(9) 1_564 .
N4 Mn2A N7 81.12(9) 2_575 .
N4 Mn2A N7 94.35(9) . .
O1 C1 O2 127.9(3) . .
O1 C1 C2 114.4(2) . .
O2 C1 C2 117.7(2) . .
N13 C2 C1 112.9(2) . .
N13 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
N13 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N13 C3 C6 120.4(3) . .
N13 C3 H3A 119.8 . .
C6 C3 H3A 119.8 . .
N13 C4 C5 120.7(3) . .
N13 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C4 C5 C7 119.7(3) . .
C4 C5 H5A 120.2 . .
C7 C5 H5A 120.2 . .
C3 C6 C7 120.2(3) . .
C3 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C6 C7 C5 118.3(3) . .
C6 C7 C8 121.9(3) . .
C5 C7 C8 119.9(3) . .
C10 C8 C9 118.2(3) . .
C10 C8 C7 120.9(3) . .
C9 C8 C7 120.8(3) . .
C12 C9 C8 119.4(3) . .
C12 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
C11 C10 C8 119.8(3) . .
C11 C10 H10A 120.1 . .
C8 C10 H10A 120.1 . .
N14 C11 C10 121.0(3) . .
N14 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
N14 C12 C9 120.7(3) . .
N14 C12 H12A 119.6 . .
C9 C12 H12A 119.6 . .
N14 C13 C14 111.5(2) . .
N14 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
N14 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
O4 C14 O3 127.0(3) . .
O4 C14 C13 117.6(2) . .
O3 C14 C13 115.4(2) . .
C1 O1 Mn2A 131.79(19) . .
C1 O2 Mn1A 132.31(18) . .
C14 O3 Mn2A 128.89(18) . 1_546
C14 O4 Mn1A 133.62(18) . 2_566
Mn2A O5 H5C 119(2) . .
Mn2A O5 H5D 131(2) . .
H5C O5 H5D 108(3) . .
N2 N1 Mn1A 129.6(3) . .
N3 N2 N1 179.2(4) . .
N5 N4 Mn2A 115.2(3) . 2_575
N5 N4 Mn2A 117.1(2) . .
Mn2A N4 Mn2A 96.62(9) 2_575 .
N5 N4 Mn1A 110.4(2) . .
Mn2A N4 Mn1A 97.09(9) 2_575 .
Mn2A N4 Mn1A 117.92(10) . .
N6 N5 N4 170.6(8) . .
N8 N7 Mn2A 140.9(2) . .
N8 N7 Mn1A 117.7(2) . 2_575
Mn2A N7 Mn1A 93.59(9) . 2_575
N9 N8 N7 177.1(4) . .
N11 N10 Mn1A 123.2(3) . .
N12 N11 N10 177.6(4) . .
C3 N13 C4 120.8(2) . .
C3 N13 C2 120.4(2) . .
C4 N13 C2 118.8(2) . .
C11 N14 C12 120.8(2) . .
C11 N14 C13 119.0(2) . .
C12 N14 C13 120.2(2) . .
H1D OW1 H1C 110(3) . .
H2C OW2 H2D 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O4 2.159(2) 2_566
Mn1A O2 2.165(2) .
Mn1A N1 2.181(3) .
Mn1A N10 2.192(3) .
Mn1A N4 2.261(2) .
Mn1A N7 2.346(3) 2_575
Mn2A O5 2.144(2) .
Mn2A O1 2.165(2) .
Mn2A O3 2.2200(19) 1_564
Mn2A N4 2.226(2) 2_575
Mn2A N4 2.242(2) .
Mn2A N7 2.267(2) .
C1 O1 1.239(3) .
C1 O2 1.244(3) .
C1 C2 1.531(4) .
C2 N13 1.477(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N13 1.339(4) .
C3 C6 1.376(4) .
C3 H3A 0.9300 .
C4 N13 1.339(4) .
C4 C5 1.379(4) .
C4 H4A 0.9300 .
C5 C7 1.385(4) .
C5 H5A 0.9300 .
C6 C7 1.381(4) .
C6 H6A 0.9300 .
C7 C8 1.486(4) .
C8 C10 1.383(4) .
C8 C9 1.403(4) .
C9 C12 1.373(4) .
C9 H9A 0.9300 .
C10 C11 1.369(4) .
C10 H10A 0.9300 .
C11 N14 1.339(4) .
C11 H11A 0.9300 .
C12 N14 1.340(4) .
C12 H12A 0.9300 .
C13 N14 1.476(3) .
C13 C14 1.529(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O4 1.238(3) .
C14 O3 1.253(3) .
O3 Mn2A 2.2200(19) 1_546
O4 Mn1A 2.159(2) 2_566
O5 H5C 0.853(18) .
O5 H5D 0.863(18) .
N1 N2 1.161(4) .
N2 N3 1.160(4) .
N4 N5 1.301(5) .
N4 Mn2A 2.226(2) 2_575
N5 N6 1.168(6) .
N7 N8 1.176(4) .
N7 Mn1A 2.346(3) 2_575
N8 N9 1.146(5) .
N10 N11 1.166(4) .
N11 N12 1.165(4) .
OW1 H1D 0.84(2) .
OW1 H1C 0.876(18) .
OW2 H2C 0.864(19) .
OW2 H2D 0.860(19) .
