#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/57/4105722.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4105722
loop_
_publ_author_name
'Xiao-Ming Jiang'
'Ming-Jian Zhang'
'Hui-Yi Zeng'
'Guo-Cong Guo'
'Jin-Shun Huang'
_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 SHELXTLTM 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/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 1.31155(5) 0.97870(4) 0.082679(12) 0.01927(14) Uani 1 1 d .
Hg2 Hg 1.34285(5) 0.73408(5) 0.012552(12) 0.02002(13) Uani 1 1 d .
Hg3 Hg 1.61827(7) 0.61827(7) 0.0000 0.02124(17) Uani 1 2 d S
Hg4 Hg 1.22322(5) 0.61262(5) 0.098182(12) 0.02136(14) Uani 1 1 d .
Hg5 Hg 0.96311(5) 0.65364(5) 0.041969(13) 0.02226(14) Uani 1 1 d .
Hg6 Hg 1.58358(5) 1.22837(5) 0.150629(12) 0.02217(14) Uani 1 1 d .
Hg7 Hg 1.57184(5) 1.36314(5) 0.070277(12) 0.02011(13) Uani 1 1 d .
Hg8 Hg 1.28984(5) 1.31438(5) 0.130281(13) 0.02274(14) Uani 1 1 d .
Hg9 Hg 1.0000 0.38437(7) 0.1667 0.02289(19) Uani 1 2 d S
Bi1 Bi 0.85485(4) 0.72164(5) 0.131856(11) 0.01652(13) Uani 1 1 d .
Bi2 Bi 1.08000(4) 1.24093(4) 0.033498(12) 0.01738(12) Uani 1 1 d .
Bi3 Bi 0.71734(5) 0.97919(5) 0.083973(12) 0.02034(14) Uani 1 1 d .
As1 As 1.20795(11) 0.75396(11) 0.05584(3) 0.0126(3) Uani 1 1 d .
As2 As 1.49930(11) 0.72184(11) -0.02641(3) 0.0122(3) Uani 1 1 d .
As3 As 1.41468(11) 1.20284(11) 0.11022(3) 0.0123(3) Uani 1 1 d .
As4 As 1.23461(11) 0.49244(11) 0.14561(3) 0.0127(3) Uani 1 1 d .
Cl1 Cl 0.8229(3) 1.0116(3) 0.02074(8) 0.0295(10) Uani 1 1 d .
Cl2 Cl 0.8573(3) 0.4942(3) 0.11142(8) 0.0320(10) Uani 1 1 d .
Cl3 Cl 1.0009(4) 1.2293(5) 0.09398(10) 0.0563(17) Uani 1 1 d .
Cl4 Cl 1.3161(3) 1.4461(3) 0.04879(11) 0.0401(12) Uani 1 1 d .
Cl5 Cl 0.5461(3) 0.7485(3) 0.06389(9) 0.0298(10) Uani 1 1 d .
Cl6 Cl 0.9076(4) 0.8443(3) 0.07654(8) 0.0365(10) Uani 1 1 d .
Cl7 Cl 0.6160(4) 1.1084(4) 0.05614(11) 0.0589(13) Uani 1 1 d .
Cl8 Cl 0.5347(4) 0.9364(4) 0.12767(10) 0.0442(12) Uani 1 1 d .
Cl9 Cl 1.1208(4) 1.2549(4) -0.02930(9) 0.0568(12) Uani 1 1 d .
Cl10 Cl 0.5968(3) 0.5823(4) 0.12852(9) 0.0385(12) Uani 1 1 d .
Cl11 Cl 0.8513(3) 0.6589(4) 0.19348(8) 0.0315(10) Uani 1 1 d .
Cl12 Cl 0.8316(4) 0.9378(4) 0.14901(9) 0.0461(12) Uani 1 1 d .
Cl13 Cl 0.9987(4) 1.4069(4) 0.02285(14) 0.0758(16) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
As1 Hg1 As3 179.32(5) . .
As1 Hg2 As2 173.47(4) . .
As2 Hg3 As2 175.93(6) 4_645 .
As1 Hg4 As4 172.08(5) . .
As1 Hg5 As2 165.28(5) . 4_545
As1 Hg5 Cl6 98.29(8) . .
As2 Hg5 Cl6 95.02(8) 4_545 .
As3 Hg6 As4 175.57(5) . 6_875
As3 Hg7 As2 173.18(5) . 4_655
As3 Hg8 As4 161.47(4) . 1_565
As4 Hg9 As4 175.15(7) 6_765 .
Cl10 Bi1 Cl6 99.39(12) . .
Cl10 Bi1 Cl12 88.57(14) . .
Cl6 Bi1 Cl12 82.25(12) . .
Cl10 Bi1 Cl11 91.71(11) . .
Cl6 Bi1 Cl11 165.49(10) . .
Cl12 Bi1 Cl11 88.76(13) . .
Cl10 Bi1 Cl2 86.97(13) . .
Cl6 Bi1 Cl2 95.92(11) . .
Cl12 Bi1 Cl2 174.84(12) . .
Cl11 Bi1 Cl2 93.96(12) . .
Cl10 Bi1 Cl11 163.59(14) . 6_765
Cl6 Bi1 Cl11 90.51(11) . 6_765
Cl12 Bi1 Cl11 105.82(12) . 6_765
Cl11 Bi1 Cl11 80.97(11) . 6_765
Cl2 Bi1 Cl11 78.98(11) . 6_765
Cl13 Bi2 Cl4 88.56(13) . .
Cl13 Bi2 Cl9 83.84(17) . .
Cl4 Bi2 Cl9 97.32(13) . .
Cl13 Bi2 Cl3 88.47(18) . .
Cl4 Bi2 Cl3 88.34(13) . .
Cl9 Bi2 Cl3 170.32(15) . .
Cl13 Bi2 Cl1 93.34(12) . .
Cl4 Bi2 Cl1 176.36(12) . .
Cl9 Bi2 Cl1 85.98(10) . .
Cl3 Bi2 Cl1 88.61(11) . .
Cl13 Bi2 Cl9 157.83(14) . 4
Cl4 Bi2 Cl9 78.31(12) . 4
Cl9 Bi2 Cl9 80.26(14) . 4
Cl3 Bi2 Cl9 108.68(15) . 4
Cl1 Bi2 Cl9 100.82(11) . 4
Cl5 Bi3 Cl7 95.88(13) . .
Cl5 Bi3 Cl8 85.65(12) . .
Cl7 Bi3 Cl8 84.26(15) . .
Cl5 Bi3 Cl1 82.40(10) . .
Cl7 Bi3 Cl1 76.66(13) . .
Cl8 Bi3 Cl1 156.24(12) . .
Cl5 Bi3 Cl3 156.74(14) . .
Cl7 Bi3 Cl3 95.65(14) . .
Cl8 Bi3 Cl3 115.59(12) . .
Cl1 Bi3 Cl3 80.70(10) . .
Hg4 As1 Hg2 103.94(5) . .
Hg4 As1 Hg5 107.52(4) . .
Hg2 As1 Hg5 112.18(5) . .
Hg4 As1 Hg1 100.06(5) . .
Hg2 As1 Hg1 116.11(4) . .
Hg5 As1 Hg1 115.18(6) . .
Hg3 As2 Hg7 108.75(5) . 4_545
Hg3 As2 Hg2 107.15(5) . .
Hg7 As2 Hg2 109.15(4) 4_545 .
Hg3 As2 Hg5 113.27(5) . 4_655
Hg7 As2 Hg5 113.88(5) 4_545 4_655
Hg2 As2 Hg5 104.29(5) . 4_655
Hg8 As3 Hg7 104.43(5) . .
Hg8 As3 Hg6 107.65(5) . .
Hg7 As3 Hg6 99.46(4) . .
Hg8 As3 Hg1 125.93(5) . .
Hg7 As3 Hg1 102.68(5) . .
Hg6 As3 Hg1 112.82(6) . .
Hg9 As4 Hg8 109.83(4) . 1_545
Hg9 As4 Hg4 103.36(5) . .
Hg8 As4 Hg4 109.49(5) 1_545 .
Hg9 As4 Hg6 115.06(5) . 6_865
Hg8 As4 Hg6 105.95(5) 1_545 6_865
Hg4 As4 Hg6 113.12(4) . 6_865
Bi2 Cl1 Bi3 96.12(10) . .
Bi2 Cl3 Bi3 94.57(12) . .
Bi1 Cl6 Hg5 97.94(12) . .
Bi2 Cl9 Bi2 98.33(14) . 4
Bi1 Cl11 Bi1 92.27(9) . 6_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 As1 2.4884(12) .
Hg1 As3 2.4973(12) .
Hg2 As1 2.4820(14) .
Hg2 As2 2.4871(14) .
Hg3 As2 2.4605(14) 4_645
Hg3 As2 2.4605(14) .
Hg4 As1 2.4802(14) .
Hg4 As4 2.4824(14) .
Hg5 As1 2.4877(12) .
Hg5 As2 2.4890(11) 4_545
Hg5 Cl6 2.935(4) .
Hg6 As3 2.4859(14) .
Hg6 As4 2.4870(12) 6_875
Hg7 As3 2.4810(12) .
Hg7 As2 2.4833(12) 4_655
Hg8 As3 2.4746(15) .
Hg8 As4 2.4811(15) 1_565
Hg9 As4 2.4745(11) 6_765
Hg9 As4 2.4745(11) .
Bi1 Cl10 2.539(3) .
Bi1 Cl6 2.656(4) .
Bi1 Cl12 2.694(5) .
Bi1 Cl11 2.725(3) .
Bi1 Cl2 2.735(4) .
Bi1 Cl11 2.985(3) 6_765
Bi2 Cl13 2.516(5) .
Bi2 Cl4 2.602(3) .
Bi2 Cl9 2.716(4) .
Bi2 Cl3 2.719(4) .
Bi2 Cl1 2.823(3) .
Bi2 Cl9 2.918(5) 4
Bi3 Cl5 2.503(3) .
Bi3 Cl7 2.562(5) .
Bi3 Cl8 2.647(4) .
Bi3 Cl1 2.905(3) .
Bi3 Cl3 3.071(4) .
As2 Hg7 2.4833(12) 4_545
As2 Hg5 2.4890(11) 4_655
As4 Hg8 2.4811(15) 1_545
As4 Hg6 2.4870(12) 6_865
Cl9 Bi2 2.918(5) 4
Cl11 Bi1 2.985(3) 6_765
