#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018677.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_7018677
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_sum            'C5 H11 N O6 Zn'
_chemical_formula_weight         246.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_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                   8.1924(8)
_cell_length_b                   8.192
_cell_length_c                   22.277(2)
_cell_measurement_temperature    273(2)
_cell_volume                     1294.76(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2979
_diffrn_reflns_theta_full        27.32
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         318
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0236
_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)+(0.0300P)²+3.1769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                285
_reflns_number_total             318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12300b.txt
_cod_data_source_block           p163
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1294.81(18)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7018677
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
Zn Zn 0.0000 0.0000 0.0000 0.0231(2) Uani 1 6 d S
O1 O -0.0079(2) 0.2086(2) 0.05383(7) 0.0342(4) Uani 1 1 d .
C1 C 0.1236(4) 0.3333 0.0833 0.0296(7) Uani 1 2 d S
C2 C 0.6667 0.3333 0.1376(2) 0.0573(14) Uani 1 3 d SD
N N 0.6667 0.2462(11) 0.0833 0.043(2) Uani 0.33 2 d SPD
H2 H 0.71(2) 0.255(16) 0.1577(13) 0.35(5) Uiso 1 1 d D
H1 H 0.226(4) 0.3333 0.0833 0.012(7) 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
Zn 0.0232(2) 0.0232(2) 0.0230(3) 0.000 0.000 0.01160(12)
O1 0.0320(8) 0.0330(8) 0.0371(8) -0.0109(7) -0.0051(7) 0.0160(7)
C1 0.0278(12) 0.0269(15) 0.0338(16) 0.0013(12) 0.0007(6) 0.0135(8)
C2 0.068(2) 0.068(2) 0.035(3) 0.000 0.000 0.0342(11)
N 0.038(5) 0.031(3) 0.062(6) 0.003(2) 0.006(4) 0.019(2)
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'
Zn Zn 0.2839 1.4301 '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 Zn O1 91.02(6) 21 19
O1 Zn O1 180.00(10) 21 3
O1 Zn O1 88.98(6) 19 3
O1 Zn O1 88.98(6) 21 .
O1 Zn O1 180.00(10) 19 .
O1 Zn O1 91.02(6) 3 .
O1 Zn O1 88.98(6) 21 2
O1 Zn O1 88.98(6) 19 2
O1 Zn O1 91.02(6) 3 2
O1 Zn O1 91.02(6) . 2
O1 Zn O1 91.02(6) 21 20
O1 Zn O1 91.02(6) 19 20
O1 Zn O1 88.98(6) 3 20
O1 Zn O1 88.98(6) . 20
O1 Zn O1 180.00(16) 2 20
C1 O1 Zn 127.02(17) . .
O1 C1 O1 125.7(3) 17_554 .
O1 C1 H1 117.17(15) 17_554 .
O1 C1 H1 117.17(15) . .
N C2 N 52.3(6) . 2_655
N C2 N 52.3(6) . 3_665
N C2 N 52.3(6) 2_655 3_665
N C2 H2 87.9(9) . .
N C2 H2 117(7) 2_655 .
N C2 H2 138(3) 3_665 .
N N N 60.000(5) 2_655 3_665
N N C2 63.9(3) 2_655 .
N N C2 63.9(3) 3_665 .
N N C2 63.9(3) 2_655 16_544
N N C2 63.9(3) 3_665 16_544
C2 N C2 118.9(7) . 16_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1 2.1149(15) 21
Zn O1 2.1149(14) 19
Zn O1 2.1149(15) 3
Zn O1 2.1149(14) .
Zn O1 2.1149(14) 2
Zn O1 2.1149(14) 20
O1 C1 1.239(2) .
C1 O1 1.239(2) 17_554
C1 H1 0.84(3) .
C2 N 1.404(6) .
C2 N 1.404(6) 2_655
C2 N 1.404(6) 3_665
C2 H2 0.998(10) .
N N 1.237(16) 2_655
N N 1.237(16) 3_665
N C2 1.404(6) 16_544
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
_geom_torsion_site_symmetry_4
O1 Zn O1 C1 -152.22(15) 21 .
O1 Zn O1 C1 -148(58) 19 .
O1 Zn O1 C1 27.78(15) 3 .
O1 Zn O1 C1 118.81(9) 2 .
O1 Zn O1 C1 -61.19(9) 20 .
Zn O1 C1 O1 177.27(14) . 17_554
N C2 N N 67.68(19) 3_665 2_655
N C2 N N -67.68(19) 2_655 3_665
N C2 N C2 -33.84(9) 2_655 16_544
N C2 N C2 33.84(9) 3_665 16_544
