Outstanding Laser Damage Threshold in Li2MnGeS4 and Tunable Optical Nonlinearity in Diamond-Like Semiconductors.
Brant, Jacilynn A.; Clark, Daniel J.; Kim, Yong Soo; Jang, Joon I.; Weiland, Ashley; Aitken, Jennifer A.; Inorganic chemistry 54 (2015) 2809–2819; doi:10.1021/ic502981r

data_4342511
_publ_section_title
;
 Outstanding Laser Damage Threshold in Li2MnGeS4 and Tunable Optical
 Nonlinearity in Diamond-Like Semiconductors.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2809
_journal_page_last               2819
_journal_paper_doi               10.1021/ic502981r
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ge Li2 Mn S4'
_chemical_formula_weight         269.65
_chemical_name_common            'Lithium Manganese Germanium Sulfide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3546(2)
_cell_length_b                   7.88710(10)
_cell_length_c                   6.28060(10)
_cell_measurement_temperature    296(2)
_cell_volume                     661.530(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean NA
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7045
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_interval_time  NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    7.578
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    2.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(7)
_refine_ls_extinction_coef       0.0064(3)
_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   0.826
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0109
_refine_ls_R_factor_gt           0.0097
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0252
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                1086
_reflns_number_total             1144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502981r_si_002.cif
_cod_data_source_block           lmgs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342511--4342512.cif.
;
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4342511