SnGa<sub>2</sub>GeSe<sub>6</sub>, a benign addition to the AMM<sup>IV</sup>Q<sub>6</sub> family: synthesis, crystal structure and nonlinear optical performance.
Li, Zhuang; Zhang, Shengzi; Guo, Yangwu; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6638–6644; doi:10.1039/c9dt00184k

data_7049553
_publ_section_title
;
 SnGa<sub>2</sub>GeSe<sub>6</sub>, a benign addition to the
 AMM<sup>IV</sup>Q<sub>6</sub> family: synthesis, crystal structure and
 nonlinear optical performance.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6638
_journal_page_last               6644
_journal_paper_doi               10.1039/c9dt00184k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'Ga2 Ge Se6 Sn'
_chemical_formula_weight         804.48
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-02 deposited with the CCDC.    2019-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   47.195(9)
_cell_length_b                   7.5213(15)
_cell_length_c                   12.183(2)
_cell_measurement_reflns_used    7051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4970
_cell_measurement_theta_min      2.1782
_cell_volume                     4324.6(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  numerical
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10482
_diffrn_reflns_theta_full        31.48
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    30.099
_exptl_absorpt_correction_T_max  0.042
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.1900
_exptl_crystal_size_mid          0.1150
_exptl_crystal_size_min          0.1050
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.333
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(17)
_refine_ls_extinction_coef       0.000045(4)
_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   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                3159
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00184k1.cif
_cod_data_source_block           fdd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049553.cif.
;
_cod_original_cell_volume        4324.4(15)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7049553