Two rare-earth-based quaternary chalcogenides EuCdGeQ4 (Q = S, Se) with strong second-harmonic generation
Xing, Wen-Hao; Wang, Naizheng; Guo, Yangwu; Li, Zhuang; Tang, Jian; Kang, Kaijin; Yin, Wenlong; Lin, Zheshuai; Yao, Jiyong; Bin, Kang; Dalton Transactions  (2019) –; doi:10.1039/C9DT03755A

data_7701945
_publ_section_title
;
 Two rare-earth-based quaternary chalcogenides EuCdGeQ4 (Q = S, Se) with
 strong second-harmonic generation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03755A
_journal_year                    2019
_chemical_formula_moiety         '0.25(Cd4 Eu4 Ge4 Se16)'
_chemical_formula_sum            'Cd Eu Ge Se4'
_chemical_formula_weight         652.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_audit_creation_date             2019-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-16 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7525(8)
_cell_length_b                   10.6275(8)
_cell_length_c                   6.6740(5)
_cell_measurement_reflns_used    2298
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      3.60
_cell_volume                     762.65(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.173
_diffrn_reflns_theta_min         3.605
_exptl_absorpt_coefficient_mu    33.777
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.497108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SAD V2.05 (?, 2016) was used for absorption correction.
R(int) was 0.1358 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.4971.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    5.685
_exptl_crystal_description       IRREGULAR
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.552
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.335
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+1.3666P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1359
_reflns_number_total             1514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03755a2.cif
_cod_data_source_block           ama2_CCDC1
_cod_database_code               7701945
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94(3)
 0.06(3)
;
_shelx_res_checksum              31543
_olex2_submission_special_instructions 'No special instructions were received'