#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117021.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_7117021
loop_
_publ_author_name
'Yan Yang'
'Qian-Chong Zhang'
'Yin-Yin Pan'
'La-Sheng Long'
'Lan-Sun Zheng'
_publ_section_title
;
 Magnetocaloric effect and thermal conductivity of Gd(OH)3 and
 Gd2O(OH)4(H2O)2
;
_journal_name_full               Chem.Commun.
_journal_page_first              7317
_journal_paper_doi               10.1039/C5cc01254F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'Gd H3 O3'
_chemical_formula_weight         208.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.2993(8)
_cell_length_b                   6.2993(8)
_cell_length_c                   3.6057(6)
_cell_measurement_temperature    293(2)
_cell_volume                     123.91(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            219
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.875
_diffrn_reflns_theta_min         3.735
_exptl_absorpt_coefficient_mu    26.470
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.582
_exptl_crystal_F_000             182
_refine_diff_density_max         3.726
_refine_diff_density_min         -2.947
_refine_diff_density_rms         0.919
_refine_ls_extinction_coef       1.9(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         93
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1320P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                87
_reflns_number_total             93
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc01254f2.cif
_cod_data_source_block           p1
_cod_original_cell_volume        123.91(4)
_cod_original_formula_sum        'H3 Gd O3'
_cod_database_code               7117021
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_shelx_res_file
;
TITL p in P6(3)/m
CELL 0.71073 6.2993 6.2993 3.6057 90 90 120
ZERR 2 0.0008 0.0008 0.0006 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -X,-Y,0.5+Z
SYMM +Y,-X+Y,0.5+Z
SYMM -Y+X,+X,0.5+Z

SFAC O H Gd
UNIT 6 6 2

L.S. 10
PLAN  5
BOND
fmap 2
acta
OMIT -3 54
OMIT 0 0 2
OMIT -3 7 2
OMIT 0 3 0
OMIT -2 6 1
OMIT 0 4 1
OMIT 0 2 3
REM <HKL>E:\[A][Inorganic%20Chemistry]\date\2014041703-2%20GdOH%203D\Re_%20GdO
REM H%203D   6 0 .%2072

WGHT    0.132000
EXTI    1.850607
FVAR       1.47386
GD1   3    0.666667    0.333333    0.250000    10.16667    0.00435    0.00435 =
         0.02293    0.00000    0.00000    0.00217
O1    1    0.603293    0.686587    0.250000    10.50000   -0.00398    0.01369 =
         0.02337    0.00000    0.00000   -0.00718
AFIX   3
H1    2    0.738143    0.821607    0.250000    10.50000   -1.20000
AFIX   0
HKLF 4

REM  p in P6(3)/m
REM R1 =  0.0681 for      87 Fo > 4sig(Fo)  and  0.0687 for all      93 data
REM     10 parameters refined using      0 restraints

END

WGHT      0.1320      0.0000

REM Highest difference peak  3.726,  deepest hole -2.947,  1-sigma level  0.919
Q1    1   0.6667  0.3333  0.0592  10.33333  0.05    3.73
Q2    1   0.5669  0.7820  0.0148  11.00000  0.05    2.45
Q3    1   0.7785  0.7905 -0.0057  11.00000  0.05    2.20
Q4    1   0.9032  1.0268  0.2500  10.50000  0.05    2.15
Q5    1   0.6539  0.5395  0.2500  10.50000  0.05    2.00
;
_shelx_res_checksum              54746
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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'
'-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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.6667 0.3333 0.2500 0.0105(19) Uani 1 6 d S T P . .
O1 O 0.6033(16) 0.687(2) 0.2500 0.015(3) Uani 1 2 d S T P . .
H1 H 0.7381 0.8216 0.2500 0.018 Uiso 1 2 d R U P . .
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
Gd1 0.0043(19) 0.0043(19) 0.023(3) 0.000 0.000 0.0022(9)
O1 -0.004(6) 0.014(5) 0.023(6) 0.000 0.000 -0.007(4)
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'
H H 0.0000 0.0000 '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 95.4(2) 8 8_556
O1 Gd1 O1 140.66(9) 8 9_656
O1 Gd1 O1 71.33(18) 8_556 9_656
O1 Gd1 O1 71.33(18) 8 9_655
O1 Gd1 O1 140.66(9) 8_556 9_655
O1 Gd1 O1 95.4(2) 9_656 9_655
O1 Gd1 O1 71.33(18) 8 7_665
O1 Gd1 O1 140.66(9) 8_556 7_665
O1 Gd1 O1 140.66(9) 9_656 7_665
O1 Gd1 O1 71.33(18) 9_655 7_665
O1 Gd1 O1 140.66(9) 8 7_666
O1 Gd1 O1 71.33(18) 8_556 7_666
O1 Gd1 O1 71.33(18) 9_656 7_666
O1 Gd1 O1 140.66(9) 9_655 7_666
O1 Gd1 O1 95.4(2) 7_665 7_666
O1 Gd1 O1 73.0(4) 8 3_665
O1 Gd1 O1 73.0(4) 8_556 3_665
O1 Gd1 O1 67.7(4) 9_656 3_665
O1 Gd1 O1 67.7(4) 9_655 3_665
O1 Gd1 O1 132.17(13) 7_665 3_665
O1 Gd1 O1 132.17(13) 7_666 3_665
O1 Gd1 O1 67.7(4) 8 2_655
O1 Gd1 O1 67.7(4) 8_556 2_655
O1 Gd1 O1 132.17(13) 9_656 2_655
O1 Gd1 O1 132.17(13) 9_655 2_655
O1 Gd1 O1 73.0(4) 7_665 2_655
O1 Gd1 O1 73.0(4) 7_666 2_655
O1 Gd1 O1 120.0 3_665 2_655
O1 Gd1 O1 132.17(13) 8 .
O1 Gd1 O1 132.17(13) 8_556 .
O1 Gd1 O1 73.0(4) 9_656 .
O1 Gd1 O1 73.0(4) 9_655 .
O1 Gd1 O1 67.7(4) 7_665 .
O1 Gd1 O1 67.7(4) 7_666 .
O1 Gd1 O1 120.000(1) 3_665 .
O1 Gd1 O1 119.999(2) 2_655 .
O1 Gd1 Gd1 137.68(11) 8 1_556
O1 Gd1 Gd1 42.32(11) 8_556 1_556
O1 Gd1 Gd1 42.32(12) 9_656 1_556
O1 Gd1 Gd1 137.68(11) 9_655 1_556
O1 Gd1 Gd1 137.68(11) 7_665 1_556
O1 Gd1 Gd1 42.32(11) 7_666 1_556
O1 Gd1 Gd1 90.0 3_665 1_556
O1 Gd1 Gd1 90.000(2) 2_655 1_556
O1 Gd1 Gd1 90.000(1) . 1_556
O1 Gd1 Gd1 42.32(11) 8 1_554
O1 Gd1 Gd1 137.68(11) 8_556 1_554
O1 Gd1 Gd1 137.68(12) 9_656 1_554
O1 Gd1 Gd1 42.32(11) 9_655 1_554
O1 Gd1 Gd1 42.32(11) 7_665 1_554
O1 Gd1 Gd1 137.68(11) 7_666 1_554
O1 Gd1 Gd1 90.000(1) 3_665 1_554
O1 Gd1 Gd1 90.000(1) 2_655 1_554
O1 Gd1 Gd1 90.000(1) . 1_554
Gd1 Gd1 Gd1 180.0 1_556 1_554
O1 Gd1 Gd1 106.8(3) 8 7_766
O1 Gd1 Gd1 68.4(3) 8_556 7_766
O1 Gd1 Gd1 33.9(3) 9_656 7_766
O1 Gd1 Gd1 80.05(18) 9_655 7_766
O1 Gd1 Gd1 150.4(3) 7_665 7_766
O1 Gd1 Gd1 102.29(17) 7_666 7_766
O1 Gd1 Gd1 33.76(13) 3_665 7_766
O1 Gd1 Gd1 134.82(17) 2_655 7_766
O1 Gd1 Gd1 97.3(2) . 7_766
Gd1 Gd1 Gd1 63.632(5) 1_556 7_766
Gd1 Gd1 Gd1 116.368(4) 1_554 7_766
Gd1 O1 Gd1 95.4(2) 7_665 7_666
Gd1 O1 Gd1 112.3(4) 7_665 .
Gd1 O1 Gd1 112.3(4) 7_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.438(4) 8
Gd1 O1 2.438(4) 8_556
Gd1 O1 2.438(4) 9_656
Gd1 O1 2.438(4) 9_655
Gd1 O1 2.438(4) 7_665
Gd1 O1 2.438(4) 7_666
Gd1 O1 2.449(11) 3_665
Gd1 O1 2.449(11) 2_655
Gd1 O1 2.449(11) .
Gd1 Gd1 3.6057(6) 1_556
Gd1 Gd1 3.6057(6) 1_554
Gd1 Gd1 4.0592(4) 7_766
O1 Gd1 2.438(4) 7_665
O1 Gd1 2.438(4) 7_666
