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_4105721
_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         'Cl9 Hg6 In2 P3'
_chemical_formula_sum            'Cl9 Hg6 In2 P3'
_chemical_formula_weight         1845.14
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.249(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3014(11)
_cell_length_b                   10.6935(8)
_cell_length_c                   10.8370(12)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      2.0952
_cell_volume                     1070.68(19)
_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 13.6612
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.1341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9374
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    46.287
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.723
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.601
_refine_diff_density_min         -3.394
_refine_diff_density_rms         0.578
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(14)
_refine_ls_extinction_coef       0.00224(12)
_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   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4116
_reflns_number_total             4414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107921a_si_002.cif
_cod_data_source_block           h
_cod_original_cell_volume        1070.68(18)
_cod_database_code               4105721