#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018674.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_7018674
loop_
_publ_author_name
'Tan, Jin-Chong'
'Jain, Prashant'
'Cheetham, Anthony K.'
_publ_section_title
;
 Influence of ligand field stabilization energy on the elastic properties
 of multiferroic MOFs with the perovskite architecture.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3949
_journal_page_last               3952
_journal_paper_doi               10.1039/c2dt12300b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         Mn(CHOO)3-NH2(CH3)2
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.3340(12)
_cell_length_b                   8.3340(12)
_cell_length_c                   22.893(5)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      3.34
_cell_volume                     1377.0(4)
_computing_cell_refinement
;
Molecular Structure Corporation (1994) MSC/AFC Diffractometer
Control Software MSC, 3200 Research Forest Drive, The Woodlands,
TX 77381, USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994) MSC/AFC Diffractometer
Control Software MSC, 3200 Research Forest Drive, The Woodlands,
TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program for the Solution
of Crystal Structure,University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion 4.2 for MSDOS (1990),
Siemens AnalyticalX-ray Instruments Inc., Madison, Wisconsin,USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1997) SHELXL97, Program for the refinement
of Crystal Structure,University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997) SHELXL97, Program for the Refinement
of Crystal Structure,University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997) SHELXS97, Program for the Solution
of Crystal Structure,University of Gottingen, Germany.
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaka RAXIS RAPID IP'
_diffrn_measurement_method       OSCILLATIOn
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5103
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0122(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0240
_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)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                383
_reflns_number_total             467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12300b.txt
_cod_data_source_block           Mn(CHOO)3-NH2(CH3)2
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7018674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.0000 0.0000 0.0000 0.02238(19) Uani 1 6 d S
O1 O 0.22092(13) 0.21080(13) 0.05426(4) 0.0382(3) Uani 1 1 d .
N N 0.5804(6) 0.2471(6) 0.0833 0.0418(14) Uani 0.33 2 d SP
C1 C 0.2155(3) 0.3333 0.0833 0.0312(4) Uani 1 2 d S
C2 C 0.6667 0.3333 0.03002(17) 0.0615(9) Uani 1 3 d S
H1 H 0.109(4) 0.3333 0.0833 0.056(8) Uiso 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0221(2) 0.0221(2) 0.0230(3) 0.000 0.000 0.01104(10)
O1 0.0339(5) 0.0351(5) 0.0453(6) -0.0157(4) -0.0085(4) 0.0170(4)
N 0.0297(19) 0.0297(19) 0.068(4) 0.0022(12) -0.0022(12) 0.016(2)
C1 0.0282(6) 0.0283(9) 0.0372(11) -0.0017(8) -0.0009(4) 0.0141(5)
C2 0.0697(13) 0.0697(13) 0.0450(18) 0.000 0.000 0.0348(7)
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
O1 Mn1 O1 180.00(4) . 19
O1 Mn1 O1 89.07(4) . 21
O1 Mn1 O1 90.93(4) 19 21
O1 Mn1 O1 90.93(4) . 2
O1 Mn1 O1 89.07(4) 19 2
O1 Mn1 O1 89.07(4) 21 2
O1 Mn1 O1 89.07(4) . 20
O1 Mn1 O1 90.93(4) 19 20
O1 Mn1 O1 90.93(4) 21 20
O1 Mn1 O1 180.00(5) 2 20
O1 Mn1 O1 90.93(4) . 3
O1 Mn1 O1 89.07(4) 19 3
O1 Mn1 O1 180.00(5) 21 3
O1 Mn1 O1 90.93(4) 2 3
O1 Mn1 O1 89.07(4) 20 3
C1 O1 Mn1 127.18(11) . .
N N N 60.000(1) 2_655 3_665
N N C2 63.92(17) 2_655 .
N N C2 63.92(17) 3_665 .
N N C2 63.92(17) 2_655 16_544
N N C2 63.92(17) 3_665 16_544
C2 N C2 119.0(4) . 16_544
O1 C1 O1 126.7(2) . 17_554
N C2 N 52.2(3) 2_655 .
N C2 N 52.2(3) 2_655 3_665
N C2 N 52.2(3) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1874(9) .
Mn1 O1 2.1874(9) 19
Mn1 O1 2.1874(9) 21
Mn1 O1 2.1874(9) 2
Mn1 O1 2.1874(9) 20
Mn1 O1 2.1874(9) 3
O1 C1 1.2385(13) .
N N 1.245(9) 2_655
N N 1.245(9) 3_665
N C2 1.416(4) .
N C2 1.416(4) 16_544
C1 O1 1.2385(13) 17_554
C2 N 1.416(4) 2_655
C2 N 1.416(4) 3_665
