Second-Harmonic Generation and Crystal Structure of the Diamond-like Semiconductors Li2CdGeS4 and Li2CdSnS4
Jonathan W. Lekse; Meghann A. Moreau; Katie L. McNerny; Jeongho Yeon; P. Shiv Halasyamani; Jennifer A. Aitken; Inorganic Chemistry 48 (2009) 7516–7518; doi:10.1021/ic9010339

data_4302974
_publ_section_title
;
Second-Harmonic Generation and Crystal Structure of the Diamond-like
Semiconductors Li2CdGeS4 and Li2CdSnS4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7516
_journal_page_last               7518
_journal_paper_doi               10.1021/ic9010339
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Cd1 Li2 S4 Sn1'
_chemical_formula_sum            'Cd Li2 S4 Sn'
_chemical_formula_weight         373.21
_chemical_melting_point          ?
_chemical_name_common            'Lithium Cadmium Tin Sulfide'
_chemical_name_systematic        ?
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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            2
_cell_length_a                   7.9555(3)
_cell_length_b                   6.9684(3)
_cell_length_c                   6.4886(3)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.498
_cell_measurement_theta_min      5.843
_cell_volume                     359.71(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Brucker 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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6530
_diffrn_reflns_theta_full        32.78
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_interval_time  NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    7.463
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.801441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    3.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'needle crystal'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1345
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0079P)^2^+0.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                1262
_reflns_number_total             1345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010339_si_001_2.cif
_cod_data_source_block           cdmono
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'NA' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'Cd1 Li2 S4 Sn1'
_cod_database_code               4302974