#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:16:15 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237332.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_7237332
loop_
_publ_author_name
'Li, Yanbin'
'Wang, Yazhong'
'Tan, Wenjie'
'Wang, Wenbo'
'Zhang, Junjie'
'Kim, Jae Wook'
'Cheong, Sang-Wook'
'Tao, Xutang'
_publ_section_title
;
 Laser floating zone growth of improper geometric ferroelectric GdInO3
 single crystals with Z6 topological defects
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7024
_journal_paper_doi               10.1039/C8TC01664J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'Gd In O3'
_chemical_formula_weight         320.07
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-09 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   6.3301(4)
_cell_length_b                   6.3301(4)
_cell_length_c                   12.3340(17)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      3.30
_cell_volume                     428.01(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4354
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    30.879
_exptl_absorpt_correction_T_max  0.5771
_exptl_absorpt_correction_T_min  0.1676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.308
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         383
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0205
_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)+(0.0175P)²+0.1184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                293
_reflns_number_total             383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc01664j2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P6(3)cm
_cod_database_code               7237332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
Gd1 Gd 0.3333 0.6667 0.0321 0.0077(3) Uani 1 3 d S
Gd2 Gd 0.0000 0.0000 0.00000(12) 0.0050(4) Uani 1 6 d S
In1 In 0.3331(6) 0.0000 0.26881(16) 0.00360(19) Uani 1 2 d S
O1 O 0.312(3) 0.0000 0.0986(11) 0.0085(16) Uani 1 2 d S
O2 O 0.361(3) 0.0000 0.4351(9) 0.011(2) Uani 1 2 d S
O3 O 0.6667 0.3333 0.2497(14) 0.0085(16) Uani 1 3 d S
O4 O 0.0000 0.0000 0.300(2) 0.0085(16) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 O1 108.3(3) 1_565 2
O1 Gd1 O1 108.3(3) 1_565 3_665
O1 Gd1 O1 108.3(3) 2 3_665
O1 Gd1 O2 78.0(7) 1_565 5_564
O1 Gd1 O2 76.1(5) 2 5_564
O1 Gd1 O2 170.0(5) 3_665 5_564
O1 Gd1 O2 76.1(5) 1_565 4_664
O1 Gd1 O2 170.0(5) 2 4_664
O1 Gd1 O2 78.0(7) 3_665 4_664
O2 Gd1 O2 96.5(3) 5_564 4_664
O1 Gd1 O2 170.0(5) 1_565 6_554
O1 Gd1 O2 78.0(7) 2 6_554
O1 Gd1 O2 76.1(5) 3_665 6_554
O2 Gd1 O2 96.5(3) 5_564 6_554
O2 Gd1 O2 96.5(3) 4_664 6_554
O1 Gd1 O3 69.4(3) 1_565 10
O1 Gd1 O3 69.4(3) 2 10
O1 Gd1 O3 69.4(3) 3_665 10
O2 Gd1 O3 120.5(2) 5_564 10
O2 Gd1 O3 120.5(2) 4_664 10
O2 Gd1 O3 120.5(2) 6_554 10
O1 Gd1 In1 33.6(3) 1_565 1_565
O1 Gd1 In1 90.8(4) 2 1_565
O1 Gd1 In1 87.9(3) 3_665 1_565
O2 Gd1 In1 101.1(4) 5_564 1_565
O2 Gd1 In1 97.3(2) 4_664 1_565
O2 Gd1 In1 156.2(2) 6_554 1_565
O3 Gd1 In1 35.87(3) 10 1_565
O1 Gd1 In1 87.9(3) 1_565 2
O1 Gd1 In1 33.6(3) 2 2
O1 Gd1 In1 90.8(4) 3_665 2
O2 Gd1 In1 97.3(2) 5_564 2
O2 Gd1 In1 156.2(2) 4_664 2
O2 Gd1 In1 101.1(4) 6_554 2
O3 Gd1 In1 35.87(3) 10 2
In1 Gd1 In1 60.98(5) 1_565 2
O1 Gd1 In1 90.8(4) 1_565 3_665
O1 Gd1 In1 87.9(3) 2 3_665
O1 Gd1 In1 33.6(3) 3_665 3_665
O2 Gd1 In1 156.2(2) 5_564 3_665
O2 Gd1 In1 101.1(4) 4_664 3_665
O2 Gd1 In1 97.3(2) 6_554 3_665
O3 Gd1 In1 35.87(3) 10 3_665
In1 Gd1 In1 60.98(5) 1_565 3_665
In1 Gd1 In1 60.98(5) 2 3_665
O1 Gd1 Gd1 87.2(4) 1_565 10_455
O1 Gd1 Gd1 38.3(3) 2 10_455
O1 Gd1 Gd1 146.5(4) 3_665 10_455
O2 Gd1 Gd1 39.1(3) 5_564 10_455
O2 Gd1 Gd1 135.4(4) 4_664 10_455
O2 Gd1 Gd1 93.7(4) 6_554 10_455
O3 Gd1 Gd1 90.000(1) 10 10_455
In1 Gd1 Gd1 89.98(5) 1_565 10_455
In1 Gd1 Gd1 59.520(19) 2 10_455
In1 Gd1 Gd1 120.50(5) 3_665 10_455
O1 Gd1 Gd1 38.3(3) 1_565 10_565
O1 Gd1 Gd1 146.5(4) 2 10_565
O1 Gd1 Gd1 87.2(4) 3_665 10_565
O2 Gd1 Gd1 93.7(4) 5_564 10_565
O2 Gd1 Gd1 39.1(3) 4_664 10_565
O2 Gd1 Gd1 135.4(4) 6_554 10_565
O3 Gd1 Gd1 90.0 10 10_565
In1 Gd1 Gd1 59.520(19) 1_565 10_565
In1 Gd1 Gd1 120.50(5) 2 10_565
In1 Gd1 Gd1 89.98(5) 3_665 10_565
Gd1 Gd1 Gd1 120.0 10_455 10_565
O1 Gd2 O1 95.1(4) 2 .
O1 Gd2 O1 95.1(4) 2 3
O1 Gd2 O1 95.1(4) . 3
O1 Gd2 O2 167.7(5) 2 5_554
O1 Gd2 O2 76.8(2) . 5_554
O1 Gd2 O2 76.8(2) 3 5_554
O1 Gd2 O2 76.8(2) 2 6_554
O1 Gd2 O2 76.8(2) . 6_554
O1 Gd2 O2 167.7(5) 3 6_554
O2 Gd2 O2 109.6(3) 5_554 6_554
O1 Gd2 O2 76.8(2) 2 4_554
O1 Gd2 O2 167.7(5) . 4_554
O1 Gd2 O2 76.8(2) 3 4_554
O2 Gd2 O2 109.6(3) 5_554 4_554
O2 Gd2 O2 109.6(3) 6_554 4_554
O1 Gd2 O4 121.6(3) 2 4_554
O1 Gd2 O4 121.6(3) . 4_554
O1 Gd2 O4 121.6(3) 3 4_554
O2 Gd2 O4 70.7(3) 5_554 4_554
O2 Gd2 O4 70.7(3) 6_554 4_554
O2 Gd2 O4 70.7(3) 4_554 4_554
O1 Gd2 In1 158.1(3) 2 5_554
O1 Gd2 In1 99.7(3) . 5_554
O1 Gd2 In1 99.7(3) 3 5_554
O2 Gd2 In1 34.2(3) 5_554 5_554
O2 Gd2 In1 90.8(2) 6_554 5_554
O2 Gd2 In1 90.8(2) 4_554 5_554
O4 Gd2 In1 36.48(6) 4_554 5_554
O1 Gd2 In1 99.7(3) 2 4_554
O1 Gd2 In1 158.1(3) . 4_554
O1 Gd2 In1 99.7(3) 3 4_554
O2 Gd2 In1 90.8(2) 5_554 4_554
O2 Gd2 In1 90.8(2) 6_554 4_554
O2 Gd2 In1 34.2(3) 4_554 4_554
O4 Gd2 In1 36.48(6) 4_554 4_554
In1 Gd2 In1 61.98(9) 5_554 4_554
O1 Gd2 In1 99.7(3) 2 6_554
O1 Gd2 In1 99.7(3) . 6_554
O1 Gd2 In1 158.1(3) 3 6_554
O2 Gd2 In1 90.8(2) 5_554 6_554
O2 Gd2 In1 34.2(3) 6_554 6_554
O2 Gd2 In1 90.8(2) 4_554 6_554
O4 Gd2 In1 36.48(6) 4_554 6_554
In1 Gd2 In1 61.98(9) 5_554 6_554
In1 Gd2 In1 61.98(9) 4_554 6_554
O1 Gd2 Gd1 37.8(2) 2 10_455
O1 Gd2 Gd1 132.6(2) . 10_455
O1 Gd2 Gd1 86.77(3) 3 10_455
O2 Gd2 Gd1 148.01(10) 5_554 10_455
O2 Gd2 Gd1 92.04(3) 6_554 10_455
O2 Gd2 Gd1 39.02(17) 4_554 10_455
O4 Gd2 Gd1 96.18(2) 4_554 10_455
In1 Gd2 Gd1 126.76(6) 5_554 10_455
In1 Gd2 Gd1 64.83(4) 4_554 10_455
In1 Gd2 Gd1 94.969(17) 6_554 10_455
O1 Gd2 Gd1 132.6(2) 2 1_545
O1 Gd2 Gd1 37.8(2) . 1_545
O1 Gd2 Gd1 86.77(3) 3 1_545
O2 Gd2 Gd1 39.02(17) 5_554 1_545
O2 Gd2 Gd1 92.04(3) 6_554 1_545
O2 Gd2 Gd1 148.01(10) 4_554 1_545
O4 Gd2 Gd1 96.18(2) 4_554 1_545
In1 Gd2 Gd1 64.83(4) 5_554 1_545
In1 Gd2 Gd1 126.76(6) 4_554 1_545
In1 Gd2 Gd1 94.969(17) 6_554 1_545
Gd1 Gd2 Gd1 167.63(4) 10_455 1_545
O2 In1 O1 178.6(9) . .
O2 In1 O3 93.9(5) . 10_545
O1 In1 O3 85.4(5) . 10_545
O2 In1 O3 93.9(5) . .
O1 In1 O3 85.4(5) . .
O3 In1 O3 118.7(2) 10_545 .
O2 In1 O4 84.5(8) . .
O1 In1 O4 96.8(8) . .
O3 In1 O4 120.62(10) 10_545 .
O3 In1 O4 120.62(10) . .
O2 In1 Gd2 41.4(5) . 4
O1 In1 Gd2 140.0(5) . 4
O3 In1 Gd2 112.7(4) 10_545 4
O3 In1 Gd2 112.7(4) . 4
O4 In1 Gd2 43.1(7) . 4
O2 In1 Gd1 141.5(3) . 1_545
O1 In1 Gd1 37.8(3) . 1_545
O3 In1 Gd1 47.7(5) 10_545 1_545
O3 In1 Gd1 101.6(4) . 1_545
O4 In1 Gd1 115.8(6) . 1_545
Gd2 In1 Gd1 145.68(6) 4 1_545
O2 In1 Gd1 141.5(3) . 10
O1 In1 Gd1 37.8(3) . 10
O3 In1 Gd1 101.6(4) 10_545 10
O3 In1 Gd1 47.7(5) . 10
O4 In1 Gd1 115.8(6) . 10
Gd2 In1 Gd1 145.68(6) 4 10
Gd1 In1 Gd1 60.96(4) 1_545 10
In1 O1 Gd2 125.1(7) . .
In1 O1 Gd1 108.7(5) . 1_545
Gd2 O1 Gd1 104.5(4) . 1_545
In1 O1 Gd1 108.7(5) . 10
Gd2 O1 Gd1 104.5(4) . 10
Gd1 O1 Gd1 103.4(6) 1_545 10
In1 O2 Gd1 122.6(3) . 7_655
In1 O2 Gd1 122.6(3) . 4_665
Gd1 O2 Gd1 101.8(5) 7_655 4_665
In1 O2 Gd2 104.4(7) . 4
Gd1 O2 Gd2 100.6(4) 7_655 4
Gd1 O2 Gd2 100.6(4) 4_665 4
In1 O3 In1 118.78(17) 2_655 .
In1 O3 In1 118.78(17) 2_655 3_665
In1 O3 In1 118.78(17) . 3_665
In1 O3 Gd1 96.4(4) 2_655 10
In1 O3 Gd1 96.4(4) . 10
In1 O3 Gd1 96.4(4) 3_665 10
In1 O4 In1 116.8(4) 3 .
In1 O4 In1 116.8(4) 3 2
In1 O4 In1 116.8(4) . 2
In1 O4 Gd2 100.4(7) 3 4
In1 O4 Gd2 100.4(7) . 4
In1 O4 Gd2 100.4(7) 2 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.328(10) 1_565
Gd1 O1 2.328(10) 2
Gd1 O1 2.328(10) 3_665
Gd1 O2 2.355(9) 5_564
Gd1 O2 2.355(9) 4_664
Gd1 O2 2.355(9) 6_554
Gd1 O3 2.683(17) 10
Gd1 In1 3.603(2) 1_565
Gd1 In1 3.603(2) 2
Gd1 In1 3.603(2) 3_665
Gd1 Gd1 3.6547(2) 10_455
Gd1 Gd1 3.6547(2) 10_565
Gd2 O1 2.322(18) 2
Gd2 O1 2.322(18) .
Gd2 O1 2.322(18) 3
Gd2 O2 2.421(17) 5_554
Gd2 O2 2.421(17) 6_554
Gd2 O2 2.421(17) 4_554
Gd2 O4 2.47(3) 4_554
Gd2 In1 3.546(3) 5_554
Gd2 In1 3.546(3) 4_554
Gd2 In1 3.546(3) 6_554
Gd2 Gd1 3.6761(3) 10_455
Gd2 Gd1 3.6761(3) 1_545
In1 O2 2.058(12) .
In1 O1 2.104(14) .
In1 O3 2.124(3) 10_545
In1 O3 2.124(3) .
In1 O4 2.144(6) .
In1 Gd2 3.546(3) 4
In1 Gd1 3.603(2) 1_545
In1 Gd1 3.603(2) 10
O1 Gd1 2.328(10) 1_545
O1 Gd1 2.328(10) 10
O2 Gd1 2.355(9) 7_655
O2 Gd1 2.355(9) 4_665
O2 Gd2 2.421(17) 4
O3 In1 2.124(3) 2_655
O3 In1 2.124(3) 3_665
O3 Gd1 2.683(17) 10
O4 In1 2.144(6) 3
O4 In1 2.144(6) 2
O4 Gd2 2.47(3) 4
