#------------------------------------------------------------------------------
#$Date: 2016-05-28 04:38:16 +0300 (Sat, 28 May 2016) $
#$Revision: 183119 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/76/2107623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107623
loop_
_publ_author_name
'Madsen, Solveig R.'
'Moggach, Stephen A.'
'Overgaard, Jacob'
'Brummerstedt Iversen, Bo'
_publ_section_title
;
 Anisotropic compressibility of the coordination polymer emim[Mn(btc)]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              389
_journal_page_last               394
_journal_paper_doi               10.1107/S2052520616005515
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C9 H3 Mn O6, C6 H11 N2'
_chemical_formula_sum            'C15 H14 Mn N2 O6'
_chemical_formula_weight         373.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3847(6)
_cell_length_b                   12.2888(6)
_cell_length_c                   16.6029(7)
_cell_measurement_pressure       7E5(2)
_cell_measurement_reflns_used    3296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      3.28
_cell_volume                     2934.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.659
_diffrn_measured_fraction_theta_max 0.698
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9723
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.729
_diffrn_reflns_theta_min         3.282
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1754
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0514
_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)+(0.0668P)²+2.8108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1210
_reflns_number_total             1754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bm5080sup1.cif
_cod_data_source_block           mn6b09s1_0.7GPa
_cod_database_code               2107623
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Mn Mn1 1.10689(5) 1.47768(7) 0.92615(4) 0.0239(3) Uani d 1
O O5 1.2097(3) 1.4775(3) 1.0225(2) 0.0435(11) Uani d 1
O O6 1.2042(3) 1.6260(3) 0.9509(2) 0.0408(11) Uani d 1
O O3 1.0985(2) 1.3346(3) 0.8411(2) 0.0393(10) Uani d 1
O O2 1.0006(2) 1.5740(3) 0.8709(2) 0.0308(10) Uani d 1
C C6 0.8519(3) 1.7816(5) 0.9556(3) 0.0272(14) Uiso d 1
H H6 0.8503 1.7578 1.0088 0.033 Uiso calc 1
C C12 0.8459(5) 1.2275(7) 0.7301(5) 0.071(2) Uani d 1
H H12 0.8247 1.1569 0.7218 0.085 Uiso calc 1
C C10 0.8872(6) 1.2060(8) 0.8768(6) 0.095(3) Uani d 1
H H10A 0.8276 1.1779 0.8924 0.142 Uiso calc 1
H H10B 0.9100 1.2539 0.9181 0.142 Uiso calc 1
H H10C 0.9300 1.1469 0.8697 0.142 Uiso calc 1
C C13 0.8485(5) 1.3045(7) 0.6739(6) 0.075(2) Uani d 1
H H13 0.8308 1.2988 0.6202 0.091 Uiso calc 1
C C14 0.8948(6) 1.5026(7) 0.6743(6) 0.100(3) Uani d 1
H H14A 0.9363 1.5467 0.7067 0.120 Uiso calc 1
H H14B 0.8351 1.5392 0.6715 0.120 Uiso calc 1
N N1 0.8782(3) 1.2661(5) 0.8013(4) 0.0614(16) Uani d 1
O O1 1.0170(2) 1.3807(3) 1.0007(2) 0.0296(9) Uani d 1
C C9 1.2348(4) 1.5734(5) 1.0092(3) 0.0297(14) Uiso d 1
C C4 1.1952(3) 1.4083(5) 0.6465(3) 0.0271(13) Uiso d 1
H H4 1.2264 1.4714 0.6615 0.033 Uiso calc 1
C C8 1.1407(4) 1.3905(5) 0.7889(3) 0.0299(14) Uiso d 1
C C5 1.2005(3) 1.3723(5) 0.5670(3) 0.0245(13) Uiso d 1
C C7 0.9664(3) 1.6336(5) 0.9258(3) 0.0233(12) Uiso d 1
O O4 1.1794(2) 1.4782(3) 0.8062(2) 0.0382(10) Uani d 1
C C15 0.9343(7) 1.4901(9) 0.5905(6) 0.129(4) Uani d 1
H H15A 0.9941 1.4556 0.5936 0.193 Uiso calc 1
H H15B 0.9408 1.5605 0.5662 0.193 Uiso calc 1
H H15C 0.8932 1.4462 0.5586 0.193 Uiso calc 1
N N2 0.8830(4) 1.3937(6) 0.7125(5) 0.0704(17) Uani d 1
C C11 0.9011(4) 1.3709(6) 0.7894(5) 0.0665(19) Uani d 1
H H11 0.9251 1.4185 0.8276 0.080 Uiso calc 1
C C2 1.0934(3) 1.2607(5) 0.6794(3) 0.0268(13) Uiso d 1
H H2 1.0589 1.2225 0.7174 0.032 Uiso calc 1
C C1 0.9068(3) 1.7263(5) 0.8997(3) 0.0244(13) Uiso d 1
C C3 1.1441(3) 1.3515(5) 0.7033(3) 0.0223(12) Uiso d 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Mn1 O6 . . 57.63(14)
O5 Mn1 O3 . . 119.65(16)
O5 Mn1 C9 . . 28.95(16)
O5 Mn1 C8 . . 121.56(17)
O5 Mn1 O4 . . 109.60(15)
O6 Mn1 C9 . . 28.74(16)
O6 Mn1 C8 . . 111.64(17)
O3 Mn1 O6 . . 138.58(14)
O3 Mn1 C9 . . 136.60(16)
O3 Mn1 C8 . . 29.46(16)
O2 Mn1 O5 . . 143.14(16)
O2 Mn1 O6 . . 94.12(15)
O2 Mn1 O3 . . 97.16(14)
O2 Mn1 O1 . . 97.12(14)
O2 Mn1 C9 . . 119.05(19)
O2 Mn1 C8 . . 89.19(16)
O2 Mn1 O4 . . 87.15(14)
O1 Mn1 O5 . . 89.13(14)
O1 Mn1 O6 . . 133.80(14)
O1 Mn1 O3 . . 84.02(14)
O1 Mn1 C9 . . 111.95(16)
O1 Mn1 C8 . . 113.18(18)
O1 Mn1 O4 . . 142.23(15)
C8 Mn1 C9 . . 121.98(17)
O4 Mn1 O6 . . 82.82(14)
O4 Mn1 O3 . . 58.23(14)
O4 Mn1 C9 . . 98.09(16)
O4 Mn1 C8 . . 29.10(15)
C9 O5 Mn1 . . 93.7(3)
C9 O6 Mn1 . . 86.8(4)
C8 O3 Mn1 . . 88.8(4)
C7 O2 Mn1 . . 106.8(3)
C1 C6 C5 . 3_756 121.0(5)
C13 C12 N1 . . 110.7(8)
C12 C13 N2 . . 104.6(8)
N2 C14 C15 . . 110.1(8)
C12 N1 C10 . . 127.0(8)
C11 N1 C12 . . 106.9(7)
C11 N1 C10 . . 126.1(7)
C7 O1 Mn1 5_787 . 121.5(3)
O5 C9 Mn1 . . 57.4(3)
O5 C9 C5 . 2_785 119.0(5)
O6 C9 Mn1 . . 64.5(3)
O6 C9 O5 . . 121.7(5)
O6 C9 C5 . 2_785 119.2(6)
C5 C9 Mn1 2_785 . 171.9(4)
C3 C4 C5 . . 120.9(5)
O3 C8 Mn1 . . 61.7(3)
O3 C8 C3 . . 119.5(5)
O4 C8 Mn1 . . 61.3(3)
O4 C8 O3 . . 121.9(5)
O4 C8 C3 . . 118.6(5)
C3 C8 Mn1 . . 168.9(4)
C6 C5 C9 3_746 2_784 121.3(5)
C4 C5 C6 . 3_746 118.6(5)
C4 C5 C9 . 2_784 120.0(5)
O2 C7 C1 . . 117.1(5)
O1 C7 O2 5_787 . 122.9(5)
O1 C7 C1 5_787 . 119.9(5)
C8 O4 Mn1 . . 89.6(3)
C13 N2 C14 . . 124.2(8)
C11 N2 C13 . . 110.6(8)
C11 N2 C14 . . 125.1(7)
N2 C11 N1 . . 107.2(7)
C1 C2 C3 3_746 . 121.2(5)
C6 C1 C7 . . 120.3(5)
C2 C1 C6 3_756 . 118.9(5)
C2 C1 C7 3_756 . 120.8(5)
C4 C3 C8 . . 120.1(5)
C4 C3 C2 . . 119.3(5)
C2 C3 C8 . . 120.6(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O5 . 2.179(4)
Mn1 O6 . 2.335(4)
Mn1 O3 . 2.258(4)
Mn1 O2 . 2.140(4)
Mn1 O1 . 2.150(4)
Mn1 C9 . 2.582(6)
Mn1 C8 . 2.564(6)
Mn1 O4 . 2.248(4)
O5 C9 . 1.253(7)
O6 C9 . 1.244(6)
O3 C8 . 1.261(6)
O2 C7 . 1.269(6)
C6 C5 3_756 1.398(7)
C6 C1 . 1.395(7)
C12 C13 . 1.329(10)
C12 N1 . 1.355(8)
C10 N1 . 1.461(9)
C13 N2 . 1.364(8)
C14 C15 . 1.510(10)
C14 N2 . 1.490(9)
N1 C11 . 1.343(9)
O1 C7 5_787 1.256(6)
C9 C5 2_785 1.494(7)
C4 C5 . 1.393(7)
C4 C3 . 1.385(7)
C8 O4 . 1.247(7)
C8 C3 . 1.502(7)
C5 C6 3_746 1.398(7)
C5 C9 2_784 1.494(7)
C7 O1 5_787 1.256(6)
C7 C1 . 1.490(7)
N2 C11 . 1.332(8)
C2 C1 3_746 1.380(7)
C2 C3 . 1.391(7)
C1 C2 3_756 1.380(7)

_cod_database_fobs_code 2107623
