#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215281.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_7215281
loop_
_publ_author_name
'Matoga, Dariusz'
'Gil, Barbara'
'Nitek, Wojciech'
'Todd, Alexander D.'
'Bielawski, Christopher W.'
_publ_section_title
;
 Dynamic 2D manganese(ii) isonicotinate framework with reversible
 crystal-to-amorphous transformation and selective guest adsorption
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4959
_journal_paper_doi               10.1039/c4ce00647j
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H16 Mn N2 O6'
_chemical_formula_sum            'C14 H16 Mn N2 O6'
_chemical_formula_weight         363.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2013-04-03T23:00:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.869(5)
_cell_length_b                   12.130(5)
_cell_length_c                   13.783(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.5418
_cell_volume                     1608.2(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            22994
_diffrn_reflns_theta_full        71.3
_diffrn_reflns_theta_max         71.3
_diffrn_reflns_theta_min         4.6
_exptl_absorpt_coefficient_mu    6.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00086(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+1.2931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2776
_reflns_number_total             3093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00647j2.cif
_cod_data_source_block           dm_mna4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7215281.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7215281
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 0.72766(3) 0.00169(2) 0.16402(2) 0.02804(12) Uani 1 1 d .
O18 O 0.46108(18) -0.40996(16) 0.39350(15) 0.0649(5) Uani 1 1 d .
O19 O 0.66523(17) -0.38009(13) 0.53713(12) 0.0482(4) Uani 1 1 d .
O28 O 0.81789(17) 0.39737(12) -0.18909(12) 0.0466(4) Uani 1 1 d .
O29 O 0.98147(17) 0.27856(13) -0.17528(13) 0.0482(4) Uani 1 1 d .
O30 O 0.93086(16) -0.08289(13) 0.22948(14) 0.0489(4) Uani 1 1 d .
H30A H 0.9442 -0.1384 0.21 0.073 Uiso 1 1 d R
H30B H 1.0011 -0.0423 0.2522 0.073 Uiso 1 1 d R
N11 N 0.66678(18) -0.11601(14) 0.26131(13) 0.0376(4) Uani 1 1 d .
N21 N 0.79246(19) 0.11597(14) 0.06346(14) 0.0410(4) Uani 1 1 d .
C12 C 0.7582(2) -0.1429(2) 0.36397(18) 0.0493(6) Uani 1 1 d .
H12 H 0.8438 -0.1072 0.396 0.059 Uiso 1 1 calc R
C13 C 0.7317(2) -0.22099(19) 0.42473(17) 0.0461(5) Uani 1 1 d .
H13 H 0.7982 -0.2371 0.496 0.055 Uiso 1 1 calc R
C14 C 0.6055(2) -0.27488(16) 0.37852(15) 0.0330(4) Uani 1 1 d .
C15 C 0.5107(2) -0.24790(18) 0.27266(18) 0.0425(5) Uani 1 1 d .
H15 H 0.4247 -0.2828 0.2387 0.051 Uiso 1 1 calc R
C16 C 0.5449(2) -0.16832(19) 0.21746(17) 0.0427(5) Uani 1 1 d .
H16 H 0.4797 -0.1504 0.1463 0.051 Uiso 1 1 calc R
C17 C 0.5737(2) -0.36304(15) 0.44194(16) 0.0335(4) Uani 1 1 d .
C22 C 0.8437(3) 0.07151(19) 0.0011(2) 0.0496(6) Uani 1 1 d .
H22 H 0.8559 -0.0045 0.0034 0.06 Uiso 1 1 calc R
C23 C 0.8794(3) 0.13213(19) -0.0664(2) 0.0489(6) Uani 1 1 d .
H23 H 0.9169 0.0973 -0.1068 0.059 Uiso 1 1 calc R
C24 C 0.8594(2) 0.24447(17) -0.07391(16) 0.0358(4) Uani 1 1 d .
C25 C 0.8054(3) 0.29126(18) -0.01003(18) 0.0450(5) Uani 1 1 d .
H25 H 0.7894 0.3668 -0.0126 0.054 Uiso 1 1 calc R
C26 C 0.7757(3) 0.22457(18) 0.05739(18) 0.0470(5) Uani 1 1 d .
H26 H 0.742 0.2576 0.1012 0.056 Uiso 1 1 calc R
C27 C 0.8894(2) 0.31235(16) -0.15262(15) 0.0350(4) Uani 1 1 d .
O31 O 1.1450(3) 0.0564(2) 0.3154(4) 0.1521(17) Uani 1 1 d .
H31 H 1.0969 0.1226 0.3215 0.228 Uiso 1 1 d R
C32 C 1.2634(5) 0.0889(4) 0.3212(5) 0.1255(19) Uani 1 1 d D
H32A H 1.3049 0.1418 0.3805 0.151 Uiso 1 1 calc R
H32B H 1.2431 0.1277 0.2538 0.151 Uiso 1 1 calc R
C33 C 1.3630(6) 0.0077(4) 0.3375(6) 0.147(2) Uani 1 1 d D
H33A H 1.3743 0.0011 0.2727 0.221 Uiso 1 1 calc R
H33B H 1.3328 -0.0616 0.3525 0.221 Uiso 1 1 calc R
H33C H 1.4501 0.028 0.3984 0.221 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O18 Mn1 O19 99.19(7) 2_655 4
O18 Mn1 O28 90.11(7) 2_655 4_566
O19 Mn1 O28 169.63(6) 4 4_566
O18 Mn1 O30 176.93(7) 2_655 .
O19 Mn1 O30 83.69(6) 4 .
O28 Mn1 O30 87.10(7) 4_566 .
O18 Mn1 N11 92.39(8) 2_655 .
O19 Mn1 N11 88.88(7) 4 .
O28 Mn1 N11 86.15(6) 4_566 .
O30 Mn1 N11 88.71(7) . .
O18 Mn1 N21 89.11(8) 2_655 .
O19 Mn1 N21 89.57(7) 4 .
O28 Mn1 N21 95.18(7) 4_566 .
O30 Mn1 N21 89.86(7) . .
N11 Mn1 N21 178.00(6) . .
C17 O18 Mn1 170.58(16) . 2_645
C17 O19 Mn1 140.48(14) . 4_556
C27 O28 Mn1 140.20(13) . 4_565
Mn1 O30 H30A 125.6 . .
Mn1 O30 H30B 116.3 . .
H30A O30 H30B 111.2 . .
C16 N11 C12 117.13(17) . .
C16 N11 Mn1 122.39(13) . .
C12 N11 Mn1 120.24(14) . .
C26 N21 C22 116.48(18) . .
C26 N21 Mn1 124.55(14) . .
C22 N21 Mn1 118.86(14) . .
N11 C12 C13 123.2(2) . .
N11 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C12 C13 C14 119.26(19) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 117.98(18) . .
C15 C14 C17 121.22(17) . .
C13 C14 C17 120.79(18) . .
C14 C15 C16 119.25(19) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
N11 C16 C15 123.21(19) . .
N11 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
O18 C17 O19 127.14(19) . .
O18 C17 C14 116.73(18) . .
O19 C17 C14 116.13(17) . .
N21 C22 C23 123.5(2) . .
N21 C22 H22 118.2 . .
C23 C22 H22 118.2 . .
C22 C23 C24 119.7(2) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 117.15(19) . .
C23 C24 C27 120.88(19) . .
C25 C24 C27 121.91(18) . .
C26 C25 C24 119.3(2) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
N21 C26 C25 123.8(2) . .
N21 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
O28 C27 O29 126.31(18) . .
O28 C27 C24 115.90(17) . .
O29 C27 C24 117.79(17) . .
C32 O31 H31 107.1 . .
O31 C32 C33 117.4(4) . .
O31 C32 H32A 107.9 . .
C33 C32 H32A 107.9 . .
O31 C32 H32B 107.9 . .
C33 C32 H32B 107.9 . .
H32A C32 H32B 107.2 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O18 2.1144(18) 2_655
Mn1 O19 2.1423(15) 4
Mn1 O28 2.1705(15) 4_566
Mn1 O30 2.2111(17) .
Mn1 N11 2.2584(16) .
Mn1 N21 2.2908(18) .
O18 C17 1.227(3) .
O18 Mn1 2.1144(18) 2_645
O19 C17 1.240(2) .
O19 Mn1 2.1423(15) 4_556
O28 C27 1.248(2) .
O28 Mn1 2.1705(15) 4_565
O29 C27 1.248(2) .
O30 H30A 0.7639 .
O30 H30B 0.8374 .
N11 C16 1.333(3) .
N11 C12 1.337(3) .
N21 C26 1.327(3) .
N21 C22 1.337(3) .
C12 C13 1.381(3) .
C12 H12 0.93 .
C13 C14 1.379(3) .
C13 H13 0.93 .
C14 C15 1.377(3) .
C14 C17 1.519(3) .
C15 C16 1.383(3) .
C15 H15 0.93 .
C16 H16 0.93 .
C22 C23 1.376(3) .
C22 H22 0.93 .
C23 C24 1.376(3) .
C23 H23 0.93 .
C24 C25 1.387(3) .
C24 C27 1.514(3) .
C25 C26 1.379(3) .
C25 H25 0.93 .
C26 H26 0.93 .
O31 C32 1.312(4) .
O31 H31 0.9829 .
C32 C33 1.403(6) .
C32 H32A 0.97 .
C32 H32B 0.97 .
C33 H33A 0.96 .
C33 H33B 0.96 .
C33 H33C 0.96 .
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
O30 H30A O29 0.76 2.03 2.786(2) 169 3_755
O30 H30B O31 0.84 1.84 2.666(3) 171.2 .
O31 H31 O29 0.98 1.75 2.719(3) 167.8 4_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O18 Mn1 N11 C16 50.48(18) 2_655
O19 Mn1 N11 C16 -48.67(18) 4
O28 Mn1 N11 C16 140.43(18) 4_566
O30 Mn1 N11 C16 -132.39(18) .
N21 Mn1 N11 C16 -87.8(18) .
O18 Mn1 N11 C12 -135.22(19) 2_655
O19 Mn1 N11 C12 125.62(19) 4
O28 Mn1 N11 C12 -45.27(18) 4_566
O30 Mn1 N11 C12 41.91(19) .
N21 Mn1 N11 C12 86.5(18) .
O18 Mn1 N21 C26 43.40(19) 2_655
O19 Mn1 N21 C26 142.59(19) 4
O28 Mn1 N21 C26 -46.6(2) 4_566
O30 Mn1 N21 C26 -133.71(19) .
N11 Mn1 N21 C26 -18E1(7) .
O18 Mn1 N21 C22 -132.64(18) 2_655
O19 Mn1 N21 C22 -33.44(18) 4
O28 Mn1 N21 C22 137.33(18) 4_566
O30 Mn1 N21 C22 50.26(18) .
N11 Mn1 N21 C22 5.7(19) .
C16 N11 C12 C13 0.1(4) .
Mn1 N11 C12 C13 -174.5(2) .
N11 C12 C13 C14 0.1(4) .
C12 C13 C14 C15 0.0(3) .
C12 C13 C14 C17 178.7(2) .
C13 C14 C15 C16 -0.3(3) .
C17 C14 C15 C16 -179.02(19) .
C12 N11 C16 C15 -0.4(3) .
Mn1 N11 C16 C15 174.06(17) .
C14 C15 C16 N11 0.5(4) .
Mn1 O18 C17 O19 19.3(13) 2_645
Mn1 O18 C17 C14 -161.2(10) 2_645
Mn1 O19 C17 O18 17.3(4) 4_556
Mn1 O19 C17 C14 -162.24(16) 4_556
C15 C14 C17 O18 1.3(3) .
C13 C14 C17 O18 -177.3(2) .
C15 C14 C17 O19 -179.1(2) .
C13 C14 C17 O19 2.2(3) .
C26 N21 C22 C23 0.4(4) .
Mn1 N21 C22 C23 176.8(2) .
N21 C22 C23 C24 -1.6(4) .
C22 C23 C24 C25 1.1(3) .
C22 C23 C24 C27 -176.2(2) .
C23 C24 C25 C26 0.5(3) .
C27 C24 C25 C26 177.8(2) .
C22 N21 C26 C25 1.3(4) .
Mn1 N21 C26 C25 -174.80(18) .
C24 C25 C26 N21 -1.8(4) .
Mn1 O28 C27 O29 32.2(4) 4_565
Mn1 O28 C27 C24 -147.45(17) 4_565
C23 C24 C27 O28 150.5(2) .
C25 C24 C27 O28 -26.8(3) .
C23 C24 C27 O29 -29.2(3) .
C25 C24 C27 O29 153.6(2) .
