#------------------------------------------------------------------------------
#$Date: 2017-12-04 02:23:23 +0200 (Mon, 04 Dec 2017) $
#$Revision: 203924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514311.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_4514311
loop_
_publ_author_name
'Qin, Liang'
'Sun, Zi-Yan'
'Cheng, Kai'
'Liu, Shu-Wen'
'Pang, Jian-Xin'
'Xia, Li-Ming'
'Chen, Wen-Hua'
'Cheng, Zhen'
'Chen, Jin-Xiang'
_publ_section_title
;
 Zwitterionic Manganese and Gadolinium Metal-Organic Frameworks as
 Efficient Contrast Agents for in Vivo Magnetic Resonance Imaging.
;
_journal_issue                   47
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              41378
_journal_page_last               41386
_journal_paper_doi               10.1021/acsami.7b09608
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C18 H14 Mn2 N2 O14, H2 O'
_chemical_formula_sum            'C18 H16 Mn2 N2 O15'
_chemical_formula_weight         610.21
_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
_audit_update_record
;
2013-12-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.904(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5910(5)
_cell_length_b                   17.6666(12)
_cell_length_c                   15.5193(11)
_cell_measurement_reflns_used    4700
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.86
_cell_volume                     2056.2(2)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker ApexII'
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20974
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0527
_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)+(0.0391P)²+2.6828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                3723
_reflns_number_total             4700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b09608_si_002.cif
_cod_data_source_block           Mn
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4514311
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 0.67658(7) -0.04318(3) 0.25376(3) 0.02114(14) Uani 1 1 d .
Mn2 Mn 1.0000 0.5000 0.5000 0.02080(17) Uani 1 2 d S
Mn3 Mn 0.5000 0.0000 0.5000 0.02012(17) Uani 1 2 d S
O1 O 0.6646(4) 0.07213(13) 0.29440(17) 0.0325(6) Uani 1 1 d .
O1W O 0.5528(4) -0.00260(16) 0.12245(17) 0.0412(7) Uani 1 1 d .
H1W1 H 0.5797 0.0409 0.1036 0.049 Uiso 1 1 d R
H1W2 H 0.4556 -0.0162 0.0927 0.049 Uiso 1 1 d R
O2 O 0.5048(3) 0.09068(13) 0.40317(15) 0.0267(6) Uani 1 1 d .
O2W O 1.1387(4) 0.39979(14) 0.46246(16) 0.0323(6) Uani 1 1 d .
H2W1 H 1.2116 0.3809 0.4325 0.039 Uiso 1 1 d R
H2W2 H 1.0871 0.3647 0.4852 0.039 Uiso 1 1 d R
O3W O 1.3556(5) 0.2039(2) 0.0565(2) 0.0616(10) Uani 1 1 d .
H3W1 H 1.4160 0.1589 0.0838 0.074 Uiso 1 1 d R
H3W2 H 1.3367 0.2354 0.1013 0.074 Uiso 1 1 d R
O3 O 0.7324(5) 0.32727(17) 0.57837(17) 0.0617(11) Uani 1 1 d .
O4 O 0.7580(3) 0.43077(13) 0.50021(16) 0.0288(6) Uani 1 1 d .
O5 O 0.5826(3) 0.43046(13) 0.22120(16) 0.0272(5) Uani 1 1 d .
O6 O 0.6338(4) 0.40974(15) 0.08554(16) 0.0417(7) Uani 1 1 d .
O7 O 0.9362(3) -0.02080(13) 0.21358(17) 0.0307(6) Uani 1 1 d .
O8 O 1.1085(4) 0.03488(14) 0.12876(15) 0.0309(6) Uani 1 1 d .
O9 O 1.3532(4) 0.28580(15) 0.19934(18) 0.0420(7) Uani 1 1 d .
O10 O 1.2763(4) 0.34836(12) 0.31195(16) 0.0301(6) Uani 1 1 d .
O11 O 1.2356(4) 0.03068(16) 0.51089(18) 0.0399(7) Uani 1 1 d .
O12 O 1.1486(4) 0.08240(16) 0.62797(16) 0.0380(7) Uani 1 1 d .
N1 N 0.7586(4) 0.29964(14) 0.27876(17) 0.0169(5) Uani 1 1 d .
N2 N 1.0877(4) 0.14477(14) 0.40336(17) 0.0202(6) Uani 1 1 d .
C1 C 0.6021(4) 0.11098(17) 0.3496(2) 0.0196(7) Uani 1 1 d .
C2 C 0.6566(4) 0.19421(17) 0.3518(2) 0.0173(7) Uani 1 1 d .
C3 C 0.6649(4) 0.23723(17) 0.4267(2) 0.0189(7) Uani 1 1 d .
H3 H 0.6298 0.2164 0.4764 0.023 Uiso 1 1 calc R
C4 C 0.7258(4) 0.31167(17) 0.4279(2) 0.0184(7) Uani 1 1 d .
C5 C 0.7700(4) 0.34188(17) 0.3523(2) 0.0186(7) Uani 1 1 d .
H5 H 0.8082 0.3919 0.3517 0.022 Uiso 1 1 calc R
C6 C 0.7063(4) 0.22665(17) 0.2782(2) 0.0178(7) Uani 1 1 d .
H6 H 0.7037 0.1979 0.2279 0.021 Uiso 1 1 calc R
C7 C 0.7424(5) 0.36001(19) 0.5097(2) 0.0247(8) Uani 1 1 d .
C8 C 0.7949(5) 0.33576(18) 0.1968(2) 0.0203(7) Uani 1 1 d .
H8A H 0.7939 0.2974 0.1520 0.024 Uiso 1 1 calc R
H8B H 0.9125 0.3587 0.2066 0.024 Uiso 1 1 calc R
C9 C 0.6541(5) 0.39703(18) 0.1651(2) 0.0221(7) Uani 1 1 d .
C10 C 1.0392(5) 0.03021(18) 0.1967(2) 0.0215(7) Uani 1 1 d .
C11 C 1.0884(4) 0.09218(17) 0.2631(2) 0.0193(7) Uani 1 1 d .
C12 C 1.1636(5) 0.15809(18) 0.2383(2) 0.0237(7) Uani 1 1 d .
H12 H 1.1903 0.1625 0.1820 0.028 Uiso 1 1 calc R
C13 C 1.2001(4) 0.21798(17) 0.2961(2) 0.0204(7) Uani 1 1 d .
C14 C 1.1615(5) 0.20963(18) 0.3791(2) 0.0224(7) Uani 1 1 d .
H14 H 1.1861 0.2489 0.4190 0.027 Uiso 1 1 calc R
C15 C 1.0516(4) 0.08653(18) 0.3473(2) 0.0211(7) Uani 1 1 d .
H15 H 1.0016 0.0424 0.3654 0.025 Uiso 1 1 calc R
C16 C 1.0439(5) 0.1377(2) 0.4930(2) 0.0275(8) Uani 1 1 d .
H16A H 0.9195 0.1236 0.4894 0.033 Uiso 1 1 calc R
H16B H 1.0597 0.1865 0.5216 0.033 Uiso 1 1 calc R
C17 C 1.1592(5) 0.07881(19) 0.5490(2) 0.0246(7) Uani 1 1 d .
C18 C 1.2819(5) 0.28995(18) 0.2661(2) 0.0228(7) Uani 1 1 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'
Mn Mn 0.3368 0.7283 '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'
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
O5 Mn1 O1 94.14(10) 2_645 .
O5 Mn1 O7 173.80(10) 2_645 .
O1 Mn1 O7 89.61(9) . .
O5 Mn1 O12 103.59(10) 2_645 3_756
O1 Mn1 O12 95.82(11) . 3_756
O7 Mn1 O12 80.90(10) . 3_756
O5 Mn1 O10 96.59(10) 2_645 2_745
O1 Mn1 O10 166.53(9) . 2_745
O7 Mn1 O10 79.03(9) . 2_745
O12 Mn1 O10 89.55(10) 3_756 2_745
O5 Mn1 O1W 88.06(10) 2_645 .
O1 Mn1 O1W 86.10(10) . .
O7 Mn1 O1W 87.27(10) . .
O12 Mn1 O1W 167.99(11) 3_756 .
O10 Mn1 O1W 86.16(10) 2_745 .
O8 Mn2 O8 180.000(1) 4_566 2_755
O8 Mn2 O2W 96.69(9) 4_566 3_766
O8 Mn2 O2W 83.31(9) 2_755 3_766
O8 Mn2 O2W 83.31(9) 4_566 .
O8 Mn2 O2W 96.69(9) 2_755 .
O2W Mn2 O2W 180.00(14) 3_766 .
O8 Mn2 O4 92.25(10) 4_566 .
O8 Mn2 O4 87.75(10) 2_755 .
O2W Mn2 O4 90.75(9) 3_766 .
O2W Mn2 O4 89.25(9) . .
O8 Mn2 O4 87.75(10) 4_566 3_766
O8 Mn2 O4 92.25(10) 2_755 3_766
O2W Mn2 O4 89.25(9) 3_766 3_766
O2W Mn2 O4 90.75(9) . 3_766
O4 Mn2 O4 180.0 . 3_766
O11 Mn3 O11 180.0 3_756 1_455
O11 Mn3 O2 89.08(10) 3_756 3_656
O11 Mn3 O2 90.92(10) 1_455 3_656
O11 Mn3 O2 90.92(10) 3_756 .
O11 Mn3 O2 89.08(10) 1_455 .
O2 Mn3 O2 180.0 3_656 .
O11 Mn3 O6 83.08(12) 3_756 4_566
O11 Mn3 O6 96.92(11) 1_455 4_566
O2 Mn3 O6 99.73(9) 3_656 4_566
O2 Mn3 O6 80.27(9) . 4_566
O11 Mn3 O6 96.92(11) 3_756 2_645
O11 Mn3 O6 83.08(12) 1_455 2_645
O2 Mn3 O6 80.27(9) 3_656 2_645
O2 Mn3 O6 99.73(9) . 2_645
O6 Mn3 O6 180.00(10) 4_566 2_645
C1 O1 Mn1 139.9(2) . .
Mn1 O1W H1W1 120.8 . .
Mn1 O1W H1W2 128.4 . .
H1W1 O1W H1W2 107.6 . .
C1 O2 Mn3 137.6(2) . .
Mn2 O2W H2W1 148.3 . .
Mn2 O2W H2W2 102.1 . .
H2W1 O2W H2W2 109.2 . .
H3W1 O3W H3W2 106.3 . .
C7 O4 Mn2 129.8(2) . .
C9 O5 Mn1 138.7(2) . 2_655
C9 O6 Mn3 134.5(2) . 2_655
C10 O7 Mn1 144.1(2) . .
C10 O8 Mn2 128.3(2) . 2_745
C18 O10 Mn1 115.1(2) . 2_755
C17 O11 Mn3 137.8(3) . 1_655
C17 O12 Mn1 133.1(2) . 3_756
C6 N1 C5 120.8(3) . .
C6 N1 C8 119.9(3) . .
C5 N1 C8 119.2(2) . .
C15 N2 C14 121.2(3) . .
C15 N2 C16 119.2(3) . .
C14 N2 C16 119.6(3) . .
O2 C1 O1 128.8(3) . .
O2 C1 C2 116.7(3) . .
O1 C1 C2 114.5(3) . .
C6 C2 C3 119.0(3) . .
C6 C2 C1 119.3(3) . .
C3 C2 C1 121.6(3) . .
C2 C3 C4 120.1(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 118.6(3) . .
C5 C4 C7 119.6(3) . .
C3 C4 C7 121.8(3) . .
N1 C5 C4 120.8(3) . .
N1 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
N1 C6 C2 120.7(3) . .
N1 C6 H6 119.7 . .
C2 C6 H6 119.7 . .
O3 C7 O4 125.9(3) . .
O3 C7 C4 117.0(3) . .
O4 C7 C4 117.1(3) . .
N1 C8 C9 111.2(3) . .
N1 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
O6 C9 O5 127.6(3) . .
O6 C9 C8 114.6(3) . .
O5 C9 C8 117.7(3) . .
O7 C10 O8 125.7(3) . .
O7 C10 C11 118.6(3) . .
O8 C10 C11 115.8(3) . .
C12 C11 C15 118.6(3) . .
C12 C11 C10 119.5(3) . .
C15 C11 C10 121.8(3) . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 118.4(3) . .
C14 C13 C18 122.3(3) . .
C12 C13 C18 119.3(3) . .
N2 C14 C13 120.6(3) . .
N2 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
N2 C15 C11 120.3(3) . .
N2 C15 H15 119.9 . .
C11 C15 H15 119.9 . .
N2 C16 C17 113.4(3) . .
N2 C16 H16A 108.9 . .
C17 C16 H16A 108.9 . .
N2 C16 H16B 108.9 . .
C17 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
O11 C17 O12 128.1(3) . .
O11 C17 C16 117.6(3) . .
O12 C17 C16 113.9(3) . .
O9 C18 O10 125.3(3) . .
O9 C18 C13 117.2(3) . .
O10 C18 C13 117.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.115(2) 2_645
Mn1 O1 2.139(2) .
Mn1 O7 2.193(3) .
Mn1 O12 2.203(3) 3_756
Mn1 O10 2.225(2) 2_745
Mn1 O1W 2.226(3) .
Mn2 O8 2.131(2) 4_566
Mn2 O8 2.131(2) 2_755
Mn2 O2W 2.184(2) 3_766
Mn2 O2W 2.185(2) .
Mn2 O4 2.207(2) .
Mn2 O4 2.207(2) 3_766
Mn3 O11 2.111(3) 3_756
Mn3 O11 2.111(3) 1_455
Mn3 O2 2.201(2) 3_656
Mn3 O2 2.201(2) .
Mn3 O6 2.218(2) 4_566
Mn3 O6 2.218(2) 2_645
O1 C1 1.248(4) .
O1W H1W1 0.8592 .
O1W H1W2 0.8421 .
O2 C1 1.247(4) .
O2W H2W1 0.8441 .
O2W H2W2 0.8397 .
O3W H3W1 0.9805 .
O3W H3W2 0.9194 .
O3 C7 1.226(4) .
O4 C7 1.267(4) .
O5 C9 1.244(4) .
O5 Mn1 2.115(2) 2_655
O6 C9 1.241(4) .
O6 Mn3 2.218(2) 2_655
O7 C10 1.247(4) .
O8 C10 1.252(4) .
O8 Mn2 2.131(2) 2_745
O9 C18 1.242(4) .
O10 C18 1.258(4) .
O10 Mn1 2.225(2) 2_755
O11 C17 1.231(4) .
O11 Mn3 2.111(3) 1_655
O12 C17 1.241(4) .
O12 Mn1 2.203(3) 3_756
N1 C6 1.349(4) .
N1 C5 1.355(4) .
N1 C8 1.487(4) .
N2 C15 1.348(4) .
N2 C14 1.354(4) .
N2 C16 1.485(4) .
C1 C2 1.526(4) .
C2 C6 1.380(4) .
C2 C3 1.382(4) .
C3 C4 1.393(4) .
C3 H3 0.9300 .
C4 C5 1.377(4) .
C4 C7 1.519(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C9 1.547(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C11 1.510(4) .
C11 C12 1.378(4) .
C11 C15 1.382(4) .
C12 C13 1.387(4) .
C12 H12 0.9300 .
C13 C14 1.372(5) .
C13 C18 1.520(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.538(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
