From oxides to oxysulfides: the mixed-anion GeS3O unit induces huge improvement in the nonlinear optical effect and optical anisotropy for potential nonlinear optical materials
Tian, Xinyu; Zhang, Xiaodong; Xiao, Yan; Wu, Xiaowen; Zhang, Bingbing; Yang, Daqing; Wu, Kui; RSC Advances 12 (2022) 16296–16300; doi:10.1039/D2RA02605H

data_7245029
_publ_section_title
;
 From oxides to oxysulfides: the mixed-anion GeS3O unit induces huge
 improvement in the nonlinear optical effect and optical anisotropy for
 potential nonlinear optical materials
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              16296
_journal_page_last               16300
_journal_paper_doi               10.1039/D2RA02605H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'Ge2 O S6 Sr2 Zn'
_chemical_formula_weight         594.15
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4322(6)
_cell_length_b                   9.4322(6)
_cell_length_c                   6.1813(5)
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.05
_cell_volume                     549.93(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3960
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.054
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    18.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.588
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5298
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(8)
_refine_ls_extinction_coef       0.0046(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0128
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0286
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                668
_reflns_number_total             679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra02605h2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        549.93(8)
_cod_database_code               7245029
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.5298
_shelx_estimated_absorpt_t_max   0.7456
_shelx_res_checksum              16460