#------------------------------------------------------------------------------
#$Date: 2017-03-03 21:58:06 +0200 (Fri, 03 Mar 2017) $
#$Revision: 192843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/40/4514050.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_4514050
loop_
_publ_author_name
'Gong, Teng'
'Yang, Xiao'
'Fang, Jia-Jia'
'Sui, Qi'
'Xi, Fu-Gui'
'Gao, En-Qing'
_publ_section_title
;
 Distinct Chromic and Magnetic Properties of Metal-Organic Frameworks with
 a Redox Ligand.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              5503
_journal_page_last               5512
_journal_paper_doi               10.1021/acsami.6b15540
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C28 H28 Mn2 N8 O13'
_chemical_formula_weight         794.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 115.636(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4530(7)
_cell_length_b                   11.3613(7)
_cell_length_c                   15.2963(9)
_cell_measurement_reflns_used    8865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.276
_cell_measurement_theta_min      2.14
_cell_volume                     3047.9(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    0.913
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0552P)²+3.4486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3264
_reflns_number_total             3741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am6b15540_si_003.cif
_cod_data_source_block           compound_2
_cod_database_code               4514050
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.5000 0.58410(3) 0.7500 0.02206(12) Uani 1 2 d S T P
Mn2 Mn 0.5000 0.5000 0.5000 0.02729(12) Uani 1 2 d S . P
O1 O 0.43141(8) 0.65632(14) 0.48794(10) 0.0356(3) Uani 1 1 d . . .
O2 O 0.48522(7) 0.71584(12) 0.64214(9) 0.0291(3) Uani 1 1 d . . .
O3 O 0.19181(10) 0.83633(18) 0.25660(10) 0.0542(5) Uani 1 1 d . . .
O4 O 0.12223(7) 0.93733(14) 0.31306(10) 0.0348(3) Uani 1 1 d . . .
N1 N 0.35457(12) 1.0065(2) 0.76461(14) 0.0537(6) Uani 1 1 d . . .
N2 N 0.49147(9) 0.44328(16) 0.63777(11) 0.0306(4) Uani 1 1 d . . .
N3 N 0.45116(10) 0.36155(17) 0.63117(12) 0.0356(4) Uani 1 1 d . . .
N4 N 0.41142(16) 0.2825(2) 0.6236(2) 0.0643(7) Uani 1 1 d . . .
C1 C 0.43370(10) 0.71986(16) 0.55664(12) 0.0244(4) Uani 1 1 d . . .
C2 C 0.24776(10) 0.88472(17) 0.42282(12) 0.0241(4) Uani 1 1 d . . .
C3 C 0.24460(11) 0.95008(19) 0.49708(13) 0.0307(4) Uani 1 1 d . . .
H3A H 0.2027 0.9980 0.4848 0.037 Uiso 1 1 calc R U .
C4 C 0.30377(12) 0.9448(2) 0.59043(14) 0.0368(5) Uani 1 1 d . . .
C5 C 0.36622(10) 0.87286(19) 0.60903(13) 0.0307(4) Uani 1 1 d . . .
H5A H 0.4059 0.8694 0.6711 0.037 Uiso 1 1 calc R U .
C6 C 0.36935(10) 0.80574(16) 0.53462(12) 0.0229(3) Uani 1 1 d . . .
C7 C 0.31041(10) 0.81300(17) 0.44177(12) 0.0244(4) Uani 1 1 d . . .
H7A H 0.3129 0.7694 0.3918 0.029 Uiso 1 1 calc R U .
C8 C 0.29110(17) 1.0139(4) 0.66616(17) 0.0803(13) Uani 1 1 d . . .
H8A H 0.2831 1.0959 0.6466 0.096 Uiso 1 1 calc R U .
H8B H 0.2449 0.9857 0.6686 0.096 Uiso 1 1 calc R U .
C9 C 0.35407(18) 0.9247(3) 0.8258(2) 0.0691(9) Uani 1 1 d . . .
H9A H 0.3150 0.8694 0.8055 0.083 Uiso 1 1 calc R U .
C10 C 0.41043(17) 0.9205(2) 0.9186(2) 0.0593(8) Uani 1 1 d . . .
H10A H 0.4089 0.8633 0.9611 0.071 Uiso 1 1 calc R U .
C11 C 0.46962(12) 1.00067(18) 0.94948(14) 0.0334(4) Uani 1 1 d . . .
C12 C 0.46931(18) 1.0823(3) 0.88355(18) 0.0605(8) Uani 1 1 d . . .
H12A H 0.5088 1.1367 0.9009 0.073 Uiso 1 1 calc R U .
C13 C 0.4104(2) 1.0839(3) 0.79118(19) 0.0683(9) Uani 1 1 d . . .
H13A H 0.4101 1.1405 0.7471 0.082 Uiso 1 1 calc R U .
C15 C 0.18211(10) 0.88562(18) 0.32264(13) 0.0274(4) Uani 1 1 d . . .
O5 O 0.60274(11) 0.60515(19) 0.57858(12) 0.0553(5) Uani 1 1 d D . .
H5B H 0.6261(19) 0.623(3) 0.6382(14) 0.083 Uiso 1 1 d D U .
H5C H 0.6285(19) 0.631(3) 0.549(2) 0.083 Uiso 1 1 d D U .
O6 O 0.33770(12) 0.6460(2) 0.27230(16) 0.0663(6) Uani 1 1 d D . .
H6A H 0.360(2) 0.608(3) 0.242(3) 0.099 Uiso 1 1 d D U .
H6B H 0.364(2) 0.645(4) 0.3344(13) 0.099 Uiso 1 1 d D U .
O7 O 0.2294(3) 0.7304(5) 0.0805(4) 0.0733(12) Uani 0.5 1 d D . P
H7B H 0.237(5) 0.747(9) 0.031(4) 0.110 Uiso 0.5 1 d D U P
H7C H 0.265(3) 0.700(8) 0.126(4) 0.110 Uiso 0.5 1 d D U P
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 O2 91.91(7) . 2_656
O2 Mn1 O4 88.85(5) . 7_566
O2 Mn1 O4 100.20(5) 2_656 7_566
O2 Mn1 O4 100.20(5) . 8_566
O2 Mn1 O4 88.85(5) 2_656 8_566
O4 Mn1 O4 167.04(9) 7_566 8_566
O2 Mn1 N2 88.22(6) . .
O2 Mn1 N2 176.80(5) 2_656 .
O4 Mn1 N2 83.00(6) 7_566 .
O4 Mn1 N2 87.99(6) 8_566 .
O2 Mn1 N2 176.80(5) . 2_656
O2 Mn1 N2 88.22(6) 2_656 2_656
O4 Mn1 N2 87.99(6) 7_566 2_656
O4 Mn1 N2 83.00(6) 8_566 2_656
N2 Mn1 N2 91.83(9) . 2_656
O1 Mn2 O1 180.0 5_666 .
O1 Mn2 O5 91.04(7) 5_666 .
O1 Mn2 O5 88.96(7) . .
O1 Mn2 O5 88.96(7) 5_666 5_666
O1 Mn2 O5 91.04(7) . 5_666
O5 Mn2 O5 180.0 . 5_666
O1 Mn2 N2 91.26(6) 5_666 5_666
O1 Mn2 N2 88.75(6) . 5_666
O5 Mn2 N2 86.50(6) . 5_666
O5 Mn2 N2 93.50(6) 5_666 5_666
O1 Mn2 N2 88.74(6) 5_666 .
O1 Mn2 N2 91.25(6) . .
O5 Mn2 N2 93.50(6) . .
O5 Mn2 N2 86.50(6) 5_666 .
N2 Mn2 N2 180.0 5_666 .
C1 O1 Mn2 126.63(12) . .
C1 O2 Mn1 127.17(13) . .
C15 O4 Mn1 141.86(14) . 7_566
C13 N1 C9 120.5(2) . .
C13 N1 C8 119.3(3) . .
C9 N1 C8 120.1(3) . .
N3 N2 Mn2 116.81(13) . .
N3 N2 Mn1 115.96(13) . .
Mn2 N2 Mn1 118.90(8) . .
N4 N3 N2 179.1(3) . .
O2 C1 O1 124.83(17) . .
O2 C1 C6 117.85(16) . .
O1 C1 C6 117.31(15) . .
C3 C2 C7 119.43(16) . .
C3 C2 C15 120.77(16) . .
C7 C2 C15 119.72(16) . .
C2 C3 C4 120.57(17) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 119.77(18) . .
C5 C4 C8 124.73(18) . .
C3 C4 C8 115.35(18) . .
C4 C5 C6 119.92(16) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C7 C6 C5 119.62(16) . .
C7 C6 C1 120.38(16) . .
C5 C6 C1 119.86(15) . .
C2 C7 C6 120.67(16) . .
C2 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
N1 C8 C4 114.27(19) . .
N1 C8 H8A 108.7 . .
C4 C8 H8A 108.7 . .
N1 C8 H8B 108.7 . .
C4 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
N1 C9 C10 120.7(3) . .
N1 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C9 C10 C11 120.5(3) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C12 C11 C10 117.2(2) . .
C12 C11 C11 121.5(3) . 5_677
C10 C11 C11 121.3(3) . 5_677
C11 C12 C13 120.0(3) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
N1 C13 C12 121.0(3) . .
N1 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
O3 C15 O4 125.27(17) . .
O3 C15 C2 117.61(16) . .
O4 C15 C2 117.11(16) . .
Mn2 O5 H5B 131(2) . .
Mn2 O5 H5C 120(2) . .
H5B O5 H5C 109(3) . .
H6A O6 H6B 112(3) . .
H7B O7 H7C 116(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1527(13) .
Mn1 O2 2.1528(13) 2_656
Mn1 O4 2.1584(13) 7_566
Mn1 O4 2.1584(13) 8_566
Mn1 N2 2.2996(16) .
Mn1 N2 2.2996(16) 2_656
Mn2 O1 2.1807(14) 5_666
Mn2 O1 2.1807(14) .
Mn2 O5 2.1880(17) .
Mn2 O5 2.1880(17) 5_666
Mn2 N2 2.2773(16) 5_666
Mn2 N2 2.2773(16) .
O1 C1 1.260(2) .
O2 C1 1.258(2) .
O3 C15 1.239(2) .
O4 C15 1.255(2) .
O4 Mn1 2.1584(13) 7_566
N1 C13 1.317(4) .
N1 C9 1.322(5) .
N1 C8 1.480(3) .
N2 N3 1.191(3) .
N3 N4 1.157(3) .
C1 C6 1.506(2) .
C2 C3 1.380(3) .
C2 C7 1.388(2) .
C2 C15 1.512(2) .
C3 C4 1.395(3) .
C3 H3A 0.9300 .
C4 C5 1.388(3) .
C4 C8 1.505(3) .
C5 C6 1.393(3) .
C5 H5A 0.9300 .
C6 C7 1.389(2) .
C7 H7A 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.368(4) .
C9 H9A 0.9300 .
C10 C11 1.381(4) .
C10 H10A 0.9300 .
C11 C12 1.368(4) .
C11 C11 1.485(4) 5_677
C12 C13 1.382(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
O5 H5B 0.848(18) .
O5 H5C 0.859(18) .
O6 H6A 0.877(18) .
O6 H6B 0.863(18) .
O7 H7B 0.85(2) .
O7 H7C 0.81(2) .
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
C8 H8A O7 0.97 2.26 3.199(6) 163.5 6_576
C8 H8B O6 0.97 2.63 3.537(5) 156.5 7_566
C9 H9A O3 0.93 2.51 3.195(4) 131.1 7_566
C9 H9A O7 0.93 2.52 3.133(7) 123.2 7_566
C12 H12A N4 0.93 2.41 3.285(4) 157.0 2_666
C13 H13A N4 0.93 2.49 3.422(4) 176.5 1_565
O5 H5B O3 0.848(18) 1.77(2) 2.603(2) 168(3) 8_566
O5 H5C O7 0.859(18) 2.40(3) 3.082(5) 137(3) 8_566
O6 H6A O4 0.877(18) 2.20(3) 2.969(3) 146(4) 4_545
O6 H6B O1 0.863(18) 2.141(19) 3.002(2) 176(4) .
O7 H7B O7 0.85(2) 2.09(3) 2.934(11) 171(8) 7_565
O7 H7C O6 0.81(2) 2.16(3) 2.936(6) 160(8) .
