#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:31:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/13/7231385.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_7231385
loop_
_publ_author_name
'Zhou, Lei'
'Zhou, Baolei'
'Cui, Zheng'
'Qin, Bowen'
'Zhang, Xiaoying'
'Li, Wenliang'
'Zhang, Jingping'
_publ_section_title
;
 Charge control of the formation of two neutral/cationic metal--organic
 frameworks based on neutral/cationic triangular clusters and isonicotinic
 acid: structure, gas adsorption and magnetism
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5402
_journal_paper_doi               10.1039/C8CE00997J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C26 H22 Mn3 N4 O12 [+ solvent]'
_chemical_formula_sum            'C26 H22 Mn3 N4 O12'
_chemical_formula_weight         747.30
_chemical_name_systematic
tetra(isonicotinato)-(acetato)-di(aqua)-(?3-hydroxo)-tri-manganese(ii)
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.402
_cell_length_b                   14.734
_cell_length_c                   20.850
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2063
_cell_measurement_theta_min      2.8970
_cell_volume                     3809.943
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14342
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1508
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0437
_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)+(0.0574P)²+6.0078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3393
_reflns_number_total             3856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00997j2.cif
_cod_data_source_block           pnnm_
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__computing_data_collection' replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7231385--7231386.cif.
;
_cod_original_cell_volume        3809.9
_cod_database_code               7231385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.17406(5) 0.31498(4) 0.0000 0.01858(17) Uani 1 2 d S . .
Mn2 Mn 0.09008(3) 0.30412(3) 0.08584(2) 0.01970(15) Uani 1 1 d . . .
C1 C -0.1423(2) 0.2921(2) 0.14802(14) 0.0258(6) Uani 1 1 d . A .
C2 C -0.2023(2) 0.2729(2) 0.20936(14) 0.0277(7) Uani 1 1 d . . .
C3 C -0.1671(5) 0.2047(5) 0.2503(3) 0.0536(17) Uani 0.71 1 d P A 1
H3 H -0.1058 0.1710 0.2405 0.064 Uiso 0.71 1 calc PR A 1
C4 C -0.2244(5) 0.1879(5) 0.3053(3) 0.0590(19) Uani 0.71 1 d P A 1
H4 H -0.1990 0.1434 0.3331 0.071 Uiso 0.71 1 calc PR A 1
C5 C -0.3480(5) 0.2930(5) 0.2813(3) 0.0528(17) Uani 0.71 1 d P A 1
H5 H -0.4121 0.3230 0.2906 0.063 Uiso 0.71 1 calc PR A 1
C6 C -0.2948(5) 0.3164(5) 0.2261(3) 0.0518(16) Uani 0.71 1 d P A 1
H6 H -0.3221 0.3622 0.2000 0.062 Uiso 0.71 1 calc PR A 1
C17 C -0.1555(9) 0.2818(12) 0.2685(5) 0.044(4) Uani 0.29 1 d P A 2
H17 H -0.0845 0.3014 0.2724 0.053 Uiso 0.29 1 calc PR A 2
C18 C -0.3637(8) 0.2293(9) 0.2627(5) 0.028(2) Uani 0.29 1 d P A 2
H18 H -0.4357 0.2120 0.2602 0.034 Uiso 0.29 1 calc PR A 2
C19 C -0.3096(8) 0.2510(9) 0.2069(5) 0.029(2) Uani 0.29 1 d P A 2
H19 H -0.3458 0.2507 0.1679 0.035 Uiso 0.29 1 calc PR A 2
C20 C -0.2168(10) 0.2608(10) 0.3234(5) 0.041(3) Uani 0.29 1 d PU A 2
H20 H -0.1847 0.2678 0.3634 0.049 Uiso 0.29 1 calc PR A 2
C7 C 0.1239(4) 0.1313(3) 0.0000 0.0322(10) Uani 1 2 d S . .
C8 C 0.1451(4) 0.0303(3) 0.0000 0.0328(10) Uani 1 2 d S . .
C9 C 0.1493(6) -0.0173(3) -0.0546(2) 0.094(2) Uani 1 1 d . . .
H9 H 0.1414 0.0118 -0.0939 0.113 Uiso 1 1 calc R . .
C10 C 0.1655(7) -0.1103(3) -0.0521(2) 0.105(3) Uani 1 1 d . . .
H10 H 0.1716 -0.1410 -0.0909 0.126 Uiso 1 1 calc R . .
C11 C 0.0000 0.5000 0.1340(2) 0.0340(10) Uani 1 2 d S . .
C13 C 0.2934(3) 0.3388(3) 0.0000 0.0250(9) Uani 1 2 d S . .
C14 C 0.4148(3) 0.3310(3) 0.0000 0.0282(9) Uani 1 2 d S . .
C15 C 0.4689(5) 0.2773(7) 0.0423(4) 0.050(2) Uani 0.49 1 d P B -1
H15 H 0.4310 0.2444 0.0730 0.060 Uiso 0.49 1 calc PR B -1
C16 C 0.5786(6) 0.2717(6) 0.0397(4) 0.050(2) Uani 0.49 1 d P B -1
H16 H 0.6124 0.2332 0.0688 0.060 Uiso 0.49 1 calc PR B -1
C15' C 0.4758(5) 0.3741(5) 0.0488(3) 0.0371(16) Uani 0.51 1 d P B -2
H15A H 0.4424 0.4075 0.0810 0.045 Uiso 0.51 1 calc PR B -2
C16' C 0.5871(5) 0.3647(5) 0.0469(4) 0.0407(17) Uani 0.51 1 d P B -2
H16A H 0.6281 0.3927 0.0787 0.049 Uiso 0.51 1 calc PR B -2
N1 N -0.3152(2) 0.2323(2) 0.32129(13) 0.0325(6) Uani 1 1 d . . .
N2 N 0.1728(3) -0.1582(3) 0.0000 0.0349(9) Uani 1 2 d S . .
N3 N 0.6393(3) 0.3158(3) 0.0000 0.0330(9) Uani 1 2 d S . .
O1 O -0.0010(2) 0.3336(2) 0.0000 0.0204(6) Uani 1 2 d S . .
H1 H -0.005(4) 0.387(4) 0.0000 0.031 Uiso 1 2 d S . .
O2 O -0.19544(19) 0.32244(18) 0.10218(11) 0.0364(6) Uani 1 1 d . . .
O3 O -0.04487(17) 0.2736(2) 0.14724(12) 0.0451(7) Uani 1 1 d . . .
O4 O 0.1166(3) 0.16840(16) 0.05334(13) 0.0509(7) Uani 1 1 d . . .
O5 O 0.0686(2) 0.45249(16) 0.10640(13) 0.0451(6) Uani 1 1 d . . .
O6 O 0.24880(17) 0.3428(2) 0.05318(11) 0.0444(7) Uani 1 1 d . . .
O7 O -0.1827(3) 0.4649(2) 0.0000 0.0359(8) Uani 1 2 d SD . .
H7 H -0.157(3) 0.497(2) -0.0304(12) 0.043 Uiso 1 1 d D . .
C12 C 0.0000 0.5000 0.2070(3) 0.098(3) Uani 1 2 d S . .
H12A H -0.0564 0.5390 0.2223 0.148 Uiso 0.25 1 calc PR A .
H12B H 0.0683 0.5216 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12C H -0.0120 0.4394 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12D H 0.0564 0.4610 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12E H -0.0683 0.4784 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12F H 0.0120 0.5606 0.2223 0.148 Uiso 0.25 1 calc PR . .
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 164.65(13) 6 .
O2 Mn1 O1 96.65(7) 6 .
O2 Mn1 O1 96.65(7) . .
O2 Mn1 O7 86.73(7) 6 .
O2 Mn1 O7 86.73(7) . .
O1 Mn1 O7 85.50(12) . .
O2 Mn1 N2 92.98(7) 6 5
O2 Mn1 N2 92.98(7) . 5
O1 Mn1 N2 96.91(13) . 5
O7 Mn1 N2 177.59(14) . 5
O2 Mn1 N3 82.90(6) 6 1_455
O2 Mn1 N3 82.90(6) . 1_455
O1 Mn1 N3 172.42(13) . 1_455
O7 Mn1 N3 86.92(14) . 1_455
N2 Mn1 N3 90.67(14) 5 1_455
O4 Mn2 O3 96.46(12) . .
O4 Mn2 O6 90.39(12) . .
O3 Mn2 O6 161.91(10) . .
O4 Mn2 O1 90.34(11) . .
O3 Mn2 O1 97.34(9) . .
O6 Mn2 O1 99.35(9) . .
O4 Mn2 O5 172.18(10) . .
O3 Mn2 O5 89.87(11) . .
O6 Mn2 O5 84.90(11) . .
O1 Mn2 O5 84.28(11) . .
O4 Mn2 N1 88.31(10) . 3
O3 Mn2 N1 81.35(9) . 3
O6 Mn2 N1 82.14(9) . 3
O1 Mn2 N1 178.00(11) . 3
O5 Mn2 N1 97.21(10) . 3
O3 C1 O2 125.9(3) . .
O3 C1 C2 116.8(3) . .
O2 C1 C2 117.3(3) . .
C6 C2 C17 94.7(7) . .
C6 C2 C19 45.7(6) . .
C17 C2 C19 117.9(6) . .
C6 C2 C3 116.7(4) . .
C17 C2 C3 51.9(7) . .
C19 C2 C3 99.1(6) . .
C6 C2 C1 123.1(3) . .
C17 C2 C1 122.5(5) . .
C19 C2 C1 119.5(5) . .
C3 C2 C1 120.1(3) . .
C4 C3 C2 118.7(5) . .
N1 C4 C3 123.6(5) . .
N1 C5 C6 124.5(5) . .
C2 C6 C5 120.1(5) . .
C2 C17 C20 118.8(9) . .
N1 C18 C19 122.2(9) . .
C2 C19 C18 119.7(8) . .
N1 C20 C17 123.7(10) . .
O4 C7 O4 127.1(4) 6 .
O4 C7 C8 116.5(2) 6 .
O4 C7 C8 116.5(2) . .
C9 C8 C9 116.6(5) . 6
C9 C8 C7 121.5(3) . .
C9 C8 C7 121.5(3) 6 .
C8 C9 C10 119.5(4) . .
N2 C10 C9 125.3(4) . .
O5 C11 O5 124.9(5) 2_565 .
O5 C11 C12 117.6(2) 2_565 .
O5 C11 C12 117.6(2) . .
O6 C13 O6 126.7(4) 6 .
O6 C13 C14 116.63(19) 6 .
O6 C13 C14 116.63(19) . .
C15 C14 C15 80.8(8) 6 .
C15 C14 C15' 117.5(5) 6 .
C15 C14 C15' 62.1(5) . .
C15 C14 C15' 62.1(5) 6 6
C15 C14 C15' 117.5(5) . 6
C15' C14 C15' 91.7(6) . 6
C15 C14 C13 122.3(4) 6 .
C15 C14 C13 122.3(4) . .
C15' C14 C13 119.9(3) . .
C15' C14 C13 119.9(3) 6 .
C14 C15 C16 120.1(6) . .
N3 C16 C15 125.1(6) . .
C16' C15' C14 117.8(6) . .
N3 C16' C15' 122.6(6) . .
C5 N1 C20 95.4(7) . .
C5 N1 C4 116.2(4) . .
C20 N1 C4 51.3(7) . .
C5 N1 C18 45.8(6) . .
C20 N1 C18 117.3(7) . .
C4 N1 C18 97.6(6) . .
C5 N1 Mn2 122.6(3) . 3_455
C20 N1 Mn2 121.6(5) . 3_455
C4 N1 Mn2 121.1(3) . 3_455
C18 N1 Mn2 121.1(5) . 3_455
C10 N2 C10 113.6(5) 6 .
C10 N2 Mn1 122.9(2) 6 5
C10 N2 Mn1 122.9(2) . 5
C16 N3 C16 79.6(9) 6 .
C16 N3 C16' 62.3(6) 6 6
C16 N3 C16' 116.4(5) . 6
C16 N3 C16' 116.4(5) 6 .
C16 N3 C16' 62.3(6) . .
C16' N3 C16' 90.6(7) 6 .
C16 N3 Mn1 125.4(4) 6 1_655
C16 N3 Mn1 125.4(4) . 1_655
C16' N3 Mn1 118.2(3) 6 1_655
C16' N3 Mn1 118.2(3) . 1_655
Mn2 O1 Mn2 111.84(13) 6 .
Mn2 O1 Mn1 119.56(8) 6 .
Mn2 O1 Mn1 119.56(8) . .
C1 O2 Mn1 132.7(2) . .
C1 O3 Mn2 136.0(2) . .
C7 O4 Mn2 134.9(3) . .
C11 O5 Mn2 135.94(18) . .
C13 O6 Mn2 132.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.150(2) 6
Mn1 O2 2.150(2) .
Mn1 O1 2.163(3) .
Mn1 O7 2.211(3) .
Mn1 N2 2.310(4) 5
Mn1 N3 2.315(4) 1_455
Mn2 O4 2.137(2) .
Mn2 O3 2.155(2) .
Mn2 O6 2.160(2) .
Mn2 O1 2.1608(16) .
Mn2 O5 2.244(2) .
Mn2 N1 2.327(3) 3
C1 O3 1.239(4) .
C1 O2 1.244(4) .
C1 C2 1.507(4) .
C2 C6 1.360(6) .
C2 C17 1.370(11) .
C2 C19 1.370(10) .
C2 C3 1.389(6) .
C3 C4 1.372(7) .
C4 N1 1.345(6) .
C5 N1 1.288(6) .
C5 C6 1.372(7) .
C17 C20 1.408(15) .
C18 N1 1.363(11) .
C18 C19 1.379(14) .
C20 N1 1.291(12) .
C7 O4 1.242(3) 6
C7 O4 1.242(3) .
C7 C8 1.512(6) .
C8 C9 1.338(5) .
C8 C9 1.338(5) 6
C9 C10 1.386(6) .
C10 N2 1.299(5) .
C11 O5 1.243(3) 2_565
C11 O5 1.243(3) .
C11 C12 1.523(8) .
C13 O6 1.240(3) 6
C13 O6 1.240(3) .
C13 C14 1.510(5) .
C14 C15 1.362(8) 6
C14 C15 1.362(8) .
C14 C15' 1.418(7) .
C14 C15' 1.418(7) 6
C15 C16 1.365(10) .
C16 N3 1.294(8) .
C15' C16' 1.388(9) .
C16' N3 1.377(7) .
N1 Mn2 2.327(3) 3_455
N2 C10 1.299(5) 6
N2 Mn1 2.310(4) 5
N3 C16 1.294(8) 6
N3 C16' 1.377(7) 6
N3 Mn1 2.315(4) 1_655
O1 Mn2 2.1608(16) 6
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 0.000 0.000 413 42 ' '
2 -0.020 0.500 0.500 413 42 ' '
