Inorganic Supramolecular Compounds with 3-D Chiral Frameworks Show Potential as Both Mid-IR Second-Order Nonlinear Optical and Piezoelectric Materials
Xiao-Ming Jiang; Ming-Jian Zhang; Hui-Yi Zeng; Guo-Cong Guo; Jin-Shun Huang; Journal of the American Chemical Society 133 (2011) 3410–3418; doi:10.1021/ja107921a

data_4105722
_publ_section_title
;
 Inorganic Supramolecular Compounds with 3-D Chiral Frameworks Show
 Potential as Both Mid-IR Second-Order Nonlinear Optical and Piezoelectric
 Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3410
_journal_page_last               3418
_journal_paper_doi               10.1021/ja107921a
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'As4 Bi3 Cl13 Hg8'
_chemical_formula_sum            'As4 Bi3 Cl13 Hg8'
_chemical_formula_weight         2992.19
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.3324(4)
_cell_length_b                   11.3324(4)
_cell_length_c                   42.768(4)
_cell_measurement_reflns_used    5583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.0750
_cell_volume                     4756.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2007)'
_computing_data_collection       'CrystalClear (Rigaku Corp.,2007)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2007)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SATURN70'
_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  0.1227
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30458
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    60.383
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0375
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    6.267
_exptl_crystal_description       Block
_exptl_crystal_F_000             7452
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.257
_refine_diff_density_min         -4.416
_refine_diff_density_rms         0.635
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                5490
_reflns_number_total             5920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107921a_si_003.cif
_cod_data_source_block           h
_cod_database_code               4105722