Disconnection Enhances the Second Harmonic Generation Response: Synthesis and Characterization of Ba23Ga8Sb2S38
Mei-Chun Chen; Li-Ming Wu; Hua Lin; Liu-Jiang Zhou; Ling Chen; Journal of the American Chemical Society 134 (2012) 6058–6060; doi:10.1021/ja300249n

data_4117781
_publ_section_title
;
 Disconnection Enhances the Second Harmonic Generation Response: Synthesis
 and Characterization of Ba23Ga8Sb2S38
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6058
_journal_page_last               6060
_journal_paper_doi               10.1021/ja300249n
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ba23 Ga8 S38 Sb2'
_chemical_formula_weight         5178.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 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                   9.611(3)
_cell_length_b                   32.246(10)
_cell_length_c                   12.883(4)
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1624
_cell_volume                     3993(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14978
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    15.439
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    4.307
_exptl_crystal_description       block
_exptl_crystal_F_000             4492
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.624
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0377
_reflns_number_gt                4337
_reflns_number_total             4622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300249n_si_001.cif
_cod_data_source_block           x
_cod_database_code               4117781