Large Mid-IR Second-Order Nonlinear-Optical Effects Designed by the Supramolecular Assembly of Different Bond Types without IR Absorption
Xiao-Ming Jiang; Guan-E Wang; Zhi-Fa Liu; Ming-Jian Zhang; Guo-Cong Guo; Inorganic Chemistry 52 (2013) 8865–8871; doi:10.1021/ic401056t

data_4335601
_publ_section_title
;
 Large Mid-IR Second-Order Nonlinear-Optical Effects Designed by the
 Supramolecular Assembly of Different Bond Types without IR Absorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8865
_journal_page_last               8871
_journal_paper_doi               10.1021/ic401056t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Cl24 Hg23 P12 Zn6'
_chemical_formula_sum            'Cl24 Hg23 P12 Zn6'
_chemical_formula_weight         6228.23
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_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            1
_cell_length_a                   12.9774(7)
_cell_length_b                   12.9774(7)
_cell_length_c                   11.7490(11)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.5078
_cell_volume                     1713.6(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2007)'
_computing_data_collection       'CrystalClear (Rigaku Corp.,2007)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14700
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    54.561
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    6.035
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.707
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.423
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.00019(5)
_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   0.999
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0585P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                1039
_reflns_number_total             1470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401056t_si_001_2.cif
_cod_data_source_block           (Hg23P12)(ZnCl4)6
_cod_database_code               4335601