La6Cd0.75Ga2Q11.5Cl2.5 (Q = S and Se): two new nonlinear optical chalcohalides with a large laser-induced damage threshold
Lin, Feng; Luo, Mengjia; Wang, Ruiqi; Che, Xiangli; Huang, Fuqiang; CrystEngComm 23 (2021) 2133–2137; doi:10.1039/D0CE01852J

data_7242250
_publ_section_title
;
 La6Cd0.75Ga2Q11.5Cl2.5 (Q = S and Se): two new nonlinear optical
 chalcohalides with a large laser-induced damage threshold
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2133
_journal_page_last               2137
_journal_paper_doi               10.1039/D0CE01852J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'Cd0.19 Cl0.61 Ga0.5 La1.5 S2.89'
_chemical_formula_weight         378.46
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   10.1788(3)
_cell_length_b                   10.1788(3)
_cell_length_c                   6.0633(2)
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.31
_cell_volume                     544.04(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8900
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.458
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    16.041
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.621
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 448 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(10)
_refine_ls_extinction_coef       0.0096(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0116P)^2^+0.7747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0352
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                1059
_reflns_number_total             1096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01852j3.cif
_cod_data_source_block           LaCdGaSCl
_cod_depositor_comments          'Adding full bibliography for 7242250.cif.'
_cod_original_cell_volume        544.04(4)
_cod_original_formula_sum        'Cd0.19 Cl0.61 Ga0.50 La1.50 S2.89'
_cod_database_code               7242250
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97364
_shelx_hkl_checksum              30739