Li2Gd4(MoO4)7 crystal preparation and spectral properties applying to 2.0 μm lasers
Sun, Shijia; Qi, Wei; Chen, Weidong; Lou, Fei; Zhong, Degao; Hu, Chen; Zhang, Lizhen; Lin, Zhoubin; Teng, Bing; CrystEngComm  (2018) –; doi:10.1039/C8CE01192C

data_7231499
_publ_section_title
;
 Li2Gd4(MoO4)7 crystal preparation and spectral properties applying to 2.0
 \mm 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0911P)^2^+1.6373P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              6464