Noncentrosymmetric Inorganic Open-Framework Chalcohalides with Strong Middle IR SHG and Red Emission: Ba3AGa5Se10Cl2 (A = Cs, Rb, K)
Peng Yu; Liu-Jiang Zhou; Ling Chen; Journal of the American Chemical Society 134 (2012) 2227–2235; doi:10.1021/ja209711x

data_4117365
_publ_section_title
;
 Noncentrosymmetric Inorganic Open-Framework Chalcohalides with Strong
 Middle IR SHG and Red Emission: Ba3AGa5Se10Cl2 (A = Cs, Rb, K)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2227
_journal_page_last               2235
_journal_paper_doi               10.1021/ja209711x
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'Ba3 Cl2 Cs Ga5 Se10 '
_chemical_formula_sum            'Ba3 Cl2 Cs Ga5 Se10'
_chemical_formula_weight         1754.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                   8.7348(6)
_cell_length_b                   8.7348(6)
_cell_length_c                   15.697(3)
_cell_measurement_reflns_used    1504.0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.60
_cell_volume                     1197.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  MercuryCCD
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4697
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    27.286
_exptl_absorpt_correction_T_max  0.060
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    4.864
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1504.0
_exptl_crystal_size_max          0.2210
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1030
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       0.00250(11)
_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   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0198P)^2^+2.8402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                717
_reflns_number_total             717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209711x_si_002_1.cif
_cod_data_source_block           a
_cod_database_code               4117365