#------------------------------------------------------------------------------
#$Date: 2018-09-08 00:44:33 +0200 (Sat 08 de Sep de 2018) $
#$Revision: 210546 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/14/7231499.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_7231499
loop_
_publ_author_name
'Sun, Shijia'
'Qi, Wei'
'Chen, Weidong'
'Lou, Fei'
'Zhong, Degao'
'Hu, Chen'
'Zhang, Lizhen'
'Lin, Zhoubin'
'Teng, Bing'
_publ_section_title
;
 Li2Gd4(MoO4)7 crystal preparation and spectral properties applying to 2.0
 μm lasers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE01192C
_journal_year                    2018
_chemical_formula_sum            'Gd2.28 Li1.16 Mo4 O16'
_chemical_formula_weight         1006.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-24 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.1932(8)
_cell_length_b                   5.1932(8)
_cell_length_c                   11.426(4)
_cell_measurement_reflns_used    358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4050
_cell_measurement_theta_min      4.2490
_cell_volume                     308.15(13)
_computing_cell_refinement
'CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.948
_diffrn_reflns_theta_max         24.948
_diffrn_reflns_theta_min         4.311
_exptl_absorpt_coefficient_mu    16.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25072
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            color
_exptl_crystal_density_diffrn    5.423
_exptl_crystal_description       block
_exptl_crystal_F_000             445
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       0.037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0438
_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)+(0.0911P)²+1.6373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                123
_reflns_number_total             135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01192c1.cif
_cod_data_source_block           1
_cod_original_cell_volume        308.16(14)
_cod_database_code               7231499
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.5000 0.7500 0.1250 0.0111(11) Uani 1 4 d S T P
Gd1 Gd 1.0000 0.2500 0.1250 0.0070(10) Uani 0.572 4 d S T P
Li1 Li 1.0000 0.2500 0.1250 0.0070(10) Uani 0.286 4 d S T P
O1 O 0.7442(8) 0.5981(8) 0.0407(4) 0.0283(18) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Mo Mo -1.6832 0.6857 '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 Mo1 O1 107.09(14) . 12_766
O1 Mo1 O1 114.3(3) . 6_564
O1 Mo1 O1 107.09(14) 12_766 6_564
O1 Mo1 O1 107.09(14) . 15_565
O1 Mo1 O1 114.3(3) 12_766 15_565
O1 Mo1 O1 107.09(14) 6_564 15_565
O1 Gd1 O1 98.96(8) . 15_665
O1 Gd1 O1 98.96(8) . 12_756
O1 Gd1 O1 133.5(2) 15_665 12_756
O1 Gd1 O1 133.5(2) . 6_654
O1 Gd1 O1 98.96(8) 15_665 6_654
O1 Gd1 O1 98.96(8) 12_756 6_654
O1 Gd1 O1 68.75(10) . 14_545
O1 Gd1 O1 152.12(19) 15_665 14_545
O1 Gd1 O1 74.18(9) 12_756 14_545
O1 Gd1 O1 75.59(15) 6_654 14_545
O1 Gd1 O1 74.18(9) . 8_454
O1 Gd1 O1 68.74(10) 15_665 8_454
O1 Gd1 O1 75.59(15) 12_756 8_454
O1 Gd1 O1 152.12(19) 6_654 8_454
O1 Gd1 O1 126.88(13) 14_545 8_454
O1 Gd1 O1 152.12(19) . 3_645
O1 Gd1 O1 75.59(15) 15_665 3_645
O1 Gd1 O1 68.74(10) 12_756 3_645
O1 Gd1 O1 74.18(9) 6_654 3_645
O1 Gd1 O1 126.88(13) 14_545 3_645
O1 Gd1 O1 78.4(2) 8_454 3_645
O1 Gd1 O1 75.59(15) . 9_765
O1 Gd1 O1 74.18(9) 15_665 9_765
O1 Gd1 O1 152.12(19) 12_756 9_765
O1 Gd1 O1 68.74(10) 6_654 9_765
O1 Gd1 O1 78.4(2) 14_545 9_765
O1 Gd1 O1 126.88(13) 8_454 9_765
O1 Gd1 O1 126.88(13) 3_645 9_765
O1 Gd1 Gd1 131.15(10) . 13_755
O1 Gd1 Gd1 37.82(10) 15_665 13_755
O1 Gd1 Gd1 101.89(11) 12_756 13_755
O1 Gd1 Gd1 85.75(10) 6_654 13_755
O1 Gd1 Gd1 159.88(9) 14_545 13_755
O1 Gd1 Gd1 69.14(10) 8_454 13_755
O1 Gd1 Gd1 37.77(10) 3_645 13_755
O1 Gd1 Gd1 101.98(11) 9_765 13_755
O1 Gd1 Gd1 101.89(11) . 9_755
O1 Gd1 Gd1 131.15(10) 15_665 9_755
O1 Gd1 Gd1 85.75(10) 12_756 9_755
O1 Gd1 Gd1 37.82(10) 6_654 9_755
O1 Gd1 Gd1 37.77(9) 14_545 9_755
O1 Gd1 Gd1 159.88(9) 8_454 9_755
O1 Gd1 Gd1 101.98(11) 3_645 9_755
O1 Gd1 Gd1 69.14(10) 9_765 9_755
Gd1 Gd1 Gd1 123.200(12) 13_755 9_755
O1 Gd1 Gd1 37.82(10) . 9_765
O1 Gd1 Gd1 85.75(10) 15_665 9_765
O1 Gd1 Gd1 131.15(10) 12_756 9_765
O1 Gd1 Gd1 101.89(11) 6_654 9_765
O1 Gd1 Gd1 69.14(10) 14_545 9_765
O1 Gd1 Gd1 101.98(11) 8_454 9_765
O1 Gd1 Gd1 159.88(9) 3_645 9_765
O1 Gd1 Gd1 37.77(9) 9_765 9_765
Gd1 Gd1 Gd1 123.200(12) 13_755 9_765
Gd1 Gd1 Gd1 84.54(2) 9_755 9_765
O1 Gd1 Gd1 85.75(10) . 13_655
O1 Gd1 Gd1 101.89(11) 15_665 13_655
O1 Gd1 Gd1 37.82(10) 12_756 13_655
O1 Gd1 Gd1 131.15(10) 6_654 13_655
O1 Gd1 Gd1 101.98(11) 14_545 13_655
O1 Gd1 Gd1 37.77(10) 8_454 13_655
O1 Gd1 Gd1 69.14(10) 3_645 13_655
O1 Gd1 Gd1 159.88(9) 9_765 13_655
Gd1 Gd1 Gd1 84.54(2) 13_755 13_655
Gd1 Gd1 Gd1 123.200(12) 9_755 13_655
Gd1 Gd1 Gd1 123.200(12) 9_765 13_655
Mo1 O1 Gd1 120.2(2) . .
Mo1 O1 Li1 131.6(2) . 9_765
Gd1 O1 Li1 104.4 . 9_765
Mo1 O1 Gd1 131.6(2) . 9_765
Gd1 O1 Gd1 104.41(15) . 9_765
Li1 O1 Gd1 0.0 9_765 9_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.777(4) .
Mo1 O1 1.777(4) 12_766
Mo1 O1 1.777(4) 6_564
Mo1 O1 1.777(4) 15_565
Gd1 O1 2.441(4) .
Gd1 O1 2.441(4) 15_665
Gd1 O1 2.441(4) 12_756
Gd1 O1 2.441(4) 6_654
Gd1 O1 2.444(4) 14_545
Gd1 O1 2.444(4) 8_454
Gd1 O1 2.444(4) 3_645
Gd1 O1 2.444(4) 9_765
Gd1 Gd1 3.8604(8) 13_755
Gd1 Gd1 3.8604(8) 9_755
Gd1 Gd1 3.8604(8) 9_765
Gd1 Gd1 3.8604(8) 13_655
O1 Li1 2.444(4) 9_765
O1 Gd1 2.444(4) 9_765
