#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001771.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_4001771
loop_
_publ_author_name
'Mohapatra, Sudip'
'Rajeswaran, Bharath'
'Chakraborty, Anindita'
'Sundaresan, A.'
'Maji, Tapas Kumar'
_publ_section_title
;
 Bimodal Magneto-Luminescent Dysprosium (DyIII)-Potassium (KI)-Oxalate
 Framework: Magnetic Switchability with High Anisotropic Barrier and
 Solvent Sensing
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1673
_journal_paper_doi               10.1021/cm400116h
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C4 H8 Dy K O12'
_chemical_formula_weight         449.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5128(2)
_cell_length_b                   11.5128(2)
_cell_length_c                   8.9087(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1180.80(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2585
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    6.738
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         314
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0193
_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)+(0.0206P)²+0.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                297
_reflns_number_total             314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm400116h_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I41/amd
_cod_original_formula_sum        'C4 H8 Dy  K O12'
_cod_database_code               4001771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'-y+1/4, -x+1/4, -z+3/4'
'y+1/4, x+3/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-y+3/4, -x+3/4, -z+5/4'
'y+3/4, x+5/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'y-1/4, x-1/4, z-3/4'
'-y-1/4, -x-3/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'
'y+1/4, x+1/4, z-1/4'
'-y+1/4, -x-1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
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
C1 C 0.2265(4) 0.2500 0.6690(4) 0.0177(9) Uani 1 2 d S
O2 O 0.3005(2) 0.2500 0.5664(3) 0.0278(7) Uani 1 2 d S
O1 O 0.1185(3) 0.2500 0.6551(3) 0.0264(7) Uani 1 2 d S
O1W O 0.2036(6) 0.1080(7) 0.3317(6) 0.0532(15) Uani 0.50 1 d PD
H1W H 0.2500 0.082(4) 0.2500 0.064 Uiso 1 2 d SD
H1W' H 0.2134(19) 0.0366(19) 0.3750 0.064 Uiso 1 2 d SD
Dy Dy 0.5000 0.2500 0.6250 0.01177(16) Uani 1 8 d S
K K 0.0000 0.2500 0.3750 0.0303(5) Uani 1 8 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 C1 O1 127.3(4) . .
O2 C1 C1 116.5(5) . 25_556
O1 C1 C1 116.2(5) . 25_556
C1 O2 Dy 120.2(3) . .
C1 O1 Dy 119.1(3) . 25_556
C1 O1 K 124.4(3) . .
Dy O1 K 116.50(13) 25_556 .
O1W O1W O1W 145.4(4) 5 12_545
O1W O1W K 77.32(13) 5 .
O1W O1W K 126.0(3) 12_545 .
O2 Dy O2 92.81(3) 6_546 .
O2 Dy O2 92.81(3) 6_546 2_655
O2 Dy O2 154.39(12) . 2_655
O2 Dy O2 154.39(12) 6_546 13
O2 Dy O2 92.81(3) . 13
O2 Dy O2 92.81(3) 2_655 13
O2 Dy O1 67.96(9) 6_546 22_665
O2 Dy O1 79.52(5) . 22_665
O2 Dy O1 79.52(5) 2_655 22_665
O2 Dy O1 137.64(10) 13 22_665
O2 Dy O1 79.52(5) 6_546 26_556
O2 Dy O1 137.64(10) . 26_556
O2 Dy O1 67.96(9) 2_655 26_556
O2 Dy O1 79.52(5) 13 26_556
O1 Dy O1 132.35(9) 22_665 26_556
O2 Dy O1 79.52(5) 6_546 25_556
O2 Dy O1 67.96(9) . 25_556
O2 Dy O1 137.64(10) 2_655 25_556
O2 Dy O1 79.52(5) 13 25_556
O1 Dy O1 132.35(9) 22_665 25_556
O1 Dy O1 69.68(14) 26_556 25_556
O2 Dy O1 137.64(10) 6_546 29
O2 Dy O1 79.52(5) . 29
O2 Dy O1 79.52(5) 2_655 29
O2 Dy O1 67.96(9) 13 29
O1 Dy O1 69.68(14) 22_665 29
O1 Dy O1 132.35(9) 26_556 29
O1 Dy O1 132.35(9) 25_556 29
O2 Dy K 77.20(6) 6_546 25_556
O2 Dy K 102.80(6) . 25_556
O2 Dy K 102.80(6) 2_655 25_556
O2 Dy K 77.20(6) 13 25_556
O1 Dy K 145.16(7) 22_665 25_556
O1 Dy K 34.84(7) 26_556 25_556
O1 Dy K 34.84(7) 25_556 25_556
O1 Dy K 145.16(7) 29 25_556
O2 Dy K 102.80(6) 6_546 25
O2 Dy K 77.20(6) . 25
O2 Dy K 77.20(6) 2_655 25
O2 Dy K 102.80(6) 13 25
O1 Dy K 34.84(7) 22_665 25
O1 Dy K 145.16(7) 26_556 25
O1 Dy K 145.16(7) 25_556 25
O1 Dy K 34.84(7) 29 25
K Dy K 180.0 25_556 25
O1 K O1 140.35(9) 5 .
O1 K O1 57.33(13) 5 14_445
O1 K O1 140.35(9) . 14_445
O1 K O1 140.35(9) 5 2
O1 K O1 57.33(13) . 2
O1 K O1 140.35(9) 14_445 2
O1 K O1W 74.18(12) 5 24_566
O1 K O1W 98.89(12) . 24_566
O1 K O1W 120.48(12) 14_445 24_566
O1 K O1W 67.10(13) 2 24_566
O1 K O1W 67.10(13) 5 19
O1 K O1W 120.48(12) . 19
O1 K O1W 98.89(12) 14_445 19
O1 K O1W 74.18(12) 2 19
O1W K O1W 25.4(3) 24_566 19
O1 K O1W 74.18(12) 5 5
O1 K O1W 67.10(13) . 5
O1 K O1W 120.48(12) 14_445 5
O1 K O1W 98.89(12) 2 5
O1W K O1W 69.1(3) 24_566 5
O1W K O1W 91.02(3) 19 5
O1 K O1W 120.48(12) 5 31_556
O1 K O1W 67.10(13) . 31_556
O1 K O1W 74.18(12) 14_445 31_556
O1 K O1W 98.89(12) 2 31_556
O1W K O1W 164.6(2) 24_566 31_556
O1W K O1W 159.9(3) 19 31_556
O1W K O1W 108.8(3) 5 31_556
O1 K O1W 98.89(12) 5 20_565
O1 K O1W 74.18(12) . 20_565
O1 K O1W 67.10(13) 14_445 20_565
O1 K O1W 120.48(12) 2 20_565
O1W K O1W 159.9(3) 24_566 20_565
O1W K O1W 164.6(2) 19 20_565
O1W K O1W 91.02(3) 5 20_565
O1W K O1W 25.4(3) 31_556 20_565
O1 K O1W 67.10(13) 5 .
O1 K O1W 74.18(12) . .
O1 K O1W 98.89(12) 14_445 .
O1 K O1W 120.48(12) 2 .
O1W K O1W 91.02(3) 24_566 .
O1W K O1W 108.8(3) 19 .
O1W K O1W 25.4(3) 5 .
O1W K O1W 91.02(3) 31_556 .
O1W K O1W 69.1(3) 20_565 .
O1 K O1W 120.48(12) 5 14_445
O1 K O1W 98.89(12) . 14_445
O1 K O1W 74.18(12) 14_445 14_445
O1 K O1W 67.10(13) 2 14_445
O1W K O1W 108.8(3) 24_566 14_445
O1W K O1W 91.02(3) 19 14_445
O1W K O1W 164.6(2) 5 14_445
O1W K O1W 69.0(3) 31_556 14_445
O1W K O1W 91.02(3) 20_565 14_445
O1W K O1W 159.9(3) . 14_445
O1 K O1W 98.89(12) 5 2
O1 K O1W 120.48(12) . 2
O1 K O1W 67.10(13) 14_445 2
O1 K O1W 74.18(12) 2 2
O1W K O1W 91.02(3) 24_566 2
O1W K O1W 69.0(3) 19 2
O1W K O1W 159.9(3) 5 2
O1W K O1W 91.02(3) 31_556 2
O1W K O1W 108.8(3) 20_565 2
O1W K O1W 164.6(2) . 2
O1W K O1W 25.4(3) 14_445 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.249(5) .
C1 O1 1.250(6) .
C1 C1 1.541(7) 25_556
O2 Dy 2.355(3) .
O1 Dy 2.387(3) 25_556
O1 K 2.843(3) .
O1W O1W 1.266(13) 5
O1W O1W 1.806(11) 12_545
O1W K 2.884(7) .
Dy O2 2.355(3) 6_546
Dy O2 2.355(3) 2_655
Dy O2 2.355(3) 13
Dy O1 2.387(3) 22_665
Dy O1 2.387(3) 26_556
Dy O1 2.387(3) 25_556
Dy O1 2.387(3) 29
Dy K 4.4543 25_556
Dy K 4.4543 25
K O1 2.843(3) 5
K O1 2.843(3) 14_445
K O1 2.843(3) 2
K O1W 2.884(7) 24_566
K O1W 2.884(7) 19
K O1W 2.884(7) 5
K O1W 2.884(7) 31_556
K O1W 2.884(7) 20_565
K O1W 2.884(7) 14_445
K O1W 2.884(7) 2
