#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503568.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_4503568
loop_
_publ_author_name
'Zhang, Gang'
'Qin, Jingui'
'Liu, Tao'
'Zhu, Tianxiang'
'Fu, Peizhen'
'Wu, Yicheng'
'Chen, Chuangtian'
_publ_section_title
;
 Synthesis, Characterization, and Crystal Growth of Cs2Hg3I8: A New
 Second-Order Nonlinear Optical Material
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2946
_journal_paper_doi               10.1021/cg800054x
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'Cs2 Hg3 I8'
_chemical_formula_weight         1882.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4415(6)
_cell_length_b                   21.6629(18)
_cell_length_c                   7.6726(6)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.79
_cell_volume                     1175.99(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4917
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    33.062
_exptl_absorpt_correction_T_max  0.1367
_exptl_absorpt_correction_T_min  0.0580
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.317
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.501
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.509
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00023(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0611
_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/[σ²(Fo²)+(0.0658P)²+98.3833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                1775
_reflns_number_total             1903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800054x-file002.cif
_cod_data_source_block           cg-2008-00054x.R1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               4503568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
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
I1 I 0.4135(3) 0.30751(10) 0.9367(3) 0.0281(6) Uani 1 1 d .
Hg1 Hg 0.0134(2) 0.30566(7) 0.7919(2) 0.0372(4) Uani 1 1 d .
Hg2 Hg 0.1267(3) 0.5000 0.8670(3) 0.0420(6) Uani 1 2 d S
Cs1 Cs 0.3702(4) 0.37562(14) 1.4293(5) 0.0548(8) Uani 1 1 d .
I2 I 0.4798(4) 0.5000 1.1000(5) 0.0321(8) Uani 1 2 d S
I3 I 0.0067(5) 0.5000 0.5029(5) 0.0370(8) Uani 1 2 d S
I4 I -0.0848(3) 0.40185(10) 0.9880(3) 0.0278(5) Uani 1 1 d .
I5 I -0.1363(3) 0.30509(12) 0.4295(3) 0.0361(6) 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
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
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
Hg1 I1 Hg1 101.64(7) . 4
Hg1 I1 Cs1 82.43(7) . 1_554
Hg1 I1 Cs1 83.87(7) 4 1_554
Hg1 I1 Cs1 89.63(7) . .
Hg1 I1 Cs1 138.89(8) 4 .
Cs1 I1 Cs1 137.10(9) 1_554 .
I5 Hg1 I4 118.16(10) . .
I5 Hg1 I1 117.33(9) . .
I4 Hg1 I1 101.31(8) . .
I5 Hg1 I1 108.96(9) . 4_455
I4 Hg1 I1 106.53(8) . 4_455
I1 Hg1 I1 103.05(7) . 4_455
I3 Hg2 I2 129.92(13) . .
I3 Hg2 I4 106.96(8) . 2_565
I2 Hg2 I4 107.29(9) . 2_565
I3 Hg2 I4 106.96(8) . .
I2 Hg2 I4 107.29(9) . .
I4 Hg2 I4 91.81(10) 2_565 .
I5 Cs1 I2 133.46(10) 4_556 .
I5 Cs1 I5 68.12(6) 4_556 1_656
I2 Cs1 I5 83.60(8) . 1_656
I5 Cs1 I3 131.90(10) 4_556 1_556
I2 Cs1 I3 85.02(7) . 1_556
I5 Cs1 I3 158.13(11) 1_656 1_556
I5 Cs1 I4 97.73(9) 4_556 .
I2 Cs1 I4 69.61(7) . .
I5 Cs1 I4 126.27(10) 1_656 .
I3 Cs1 I4 65.90(7) 1_556 .
I5 Cs1 I5 67.22(7) 4_556 1_556
I2 Cs1 I5 129.20(9) . 1_556
I5 Cs1 I5 135.34(11) 1_656 1_556
I3 Cs1 I5 65.40(7) 1_556 1_556
I4 Cs1 I5 60.96(7) . 1_556
I5 Cs1 I1 68.62(6) 4_556 1_556
I2 Cs1 I1 152.40(11) . 1_556
I5 Cs1 I1 93.48(8) 1_656 1_556
I3 Cs1 I1 88.03(8) 1_556 1_556
I4 Cs1 I1 130.67(9) . 1_556
I5 Cs1 I1 70.31(6) 1_556 1_556
I5 Cs1 I1 69.54(7) 4_556 .
I2 Cs1 I1 64.62(7) . .
I5 Cs1 I1 62.15(6) 1_656 .
I3 Cs1 I1 128.04(10) 1_556 .
I4 Cs1 I1 64.35(6) . .
I5 Cs1 I1 101.52(9) 1_556 .
I1 Cs1 I1 137.10(9) 1_556 .
I5 Cs1 Cs1 179.28(6) 4_556 2_565
I2 Cs1 Cs1 46.96(6) . 2_565
I5 Cs1 Cs1 112.59(6) 1_656 2_565
I3 Cs1 Cs1 47.39(6) 1_556 2_565
I4 Cs1 Cs1 81.87(5) . 2_565
I5 Cs1 Cs1 112.06(6) 1_556 2_565
I1 Cs1 Cs1 111.19(5) 1_556 2_565
I1 Cs1 Cs1 110.77(5) . 2_565
Hg2 I2 Cs1 94.15(8) . .
Hg2 I2 Cs1 94.15(8) . 2_565
Cs1 I2 Cs1 86.08(12) . 2_565
Hg2 I3 Cs1 97.33(10) . 2_564
Hg2 I3 Cs1 97.33(10) . 1_554
Cs1 I3 Cs1 85.21(11) 2_564 1_554
Hg1 I4 Hg2 96.51(8) . .
Hg1 I4 Cs1 93.19(8) . .
Hg2 I4 Cs1 88.56(8) . .
Hg1 I5 Cs1 90.23(9) . 4_454
Hg1 I5 Cs1 94.97(9) . 1_454
Cs1 I5 Cs1 113.31(10) 4_454 1_454
Hg1 I5 Cs1 84.86(8) . 1_554
Cs1 I5 Cs1 111.35(9) 4_454 1_554
Cs1 I5 Cs1 135.35(11) 1_454 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Hg1 2.837(2) .
I1 Hg1 2.883(3) 4
I1 Cs1 4.082(4) 1_554
I1 Cs1 4.162(4) .
Hg1 I5 2.655(3) .
Hg1 I4 2.797(3) .
Hg1 I1 2.883(3) 4_455
Hg2 I3 2.656(4) .
Hg2 I2 2.682(3) .
Hg2 I4 2.961(3) 2_565
Hg2 I4 2.961(3) .
Cs1 I5 3.915(4) 4_556
Cs1 I2 3.948(4) .
Cs1 I5 3.977(4) 1_656
Cs1 I3 3.980(4) 1_556
Cs1 I4 4.018(4) .
Cs1 I5 4.068(4) 1_556
Cs1 I1 4.082(4) 1_556
Cs1 Cs1 5.389(6) 2_565
I2 Cs1 3.948(4) 2_565
I3 Cs1 3.980(4) 2_564
I3 Cs1 3.980(4) 1_554
I5 Cs1 3.915(4) 4_454
I5 Cs1 3.977(4) 1_454
I5 Cs1 4.067(4) 1_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Hg1 I1 Hg1 I5 -60.73(11) 4 .
Cs1 I1 Hg1 I5 21.38(11) 1_554 .
Cs1 I1 Hg1 I5 159.11(9) . .
Hg1 I1 Hg1 I4 169.09(8) 4 .
Cs1 I1 Hg1 I4 -108.80(8) 1_554 .
Cs1 I1 Hg1 I4 28.93(9) . .
Hg1 I1 Hg1 I1 58.96(13) 4 4_455
Cs1 I1 Hg1 I1 141.07(8) 1_554 4_455
Cs1 I1 Hg1 I1 -81.21(7) . 4_455
Hg1 I1 Cs1 I5 88.30(8) . 4_556
Hg1 I1 Cs1 I5 -19.12(13) 4 4_556
Cs1 I1 Cs1 I5 166.75(11) 1_554 4_556
Hg1 I1 Cs1 I2 -99.95(8) . .
Hg1 I1 Cs1 I2 152.62(11) 4 .
Cs1 I1 Cs1 I2 -21.51(15) 1_554 .
Hg1 I1 Cs1 I5 163.67(9) . 1_656
Hg1 I1 Cs1 I5 56.24(12) 4 1_656
Cs1 I1 Cs1 I5 -117.89(13) 1_554 1_656
Hg1 I1 Cs1 I3 -39.51(13) . 1_556
Hg1 I1 Cs1 I3 -146.93(11) 4 1_556
Cs1 I1 Cs1 I3 38.9(2) 1_554 1_556
Hg1 I1 Cs1 I4 -21.48(7) . .
Hg1 I1 Cs1 I4 -128.91(11) 4 .
Cs1 I1 Cs1 I4 56.96(15) 1_554 .
Hg1 I1 Cs1 I5 28.16(9) . 1_556
Hg1 I1 Cs1 I5 -79.27(13) 4 1_556
Cs1 I1 Cs1 I5 106.60(13) 1_554 1_556
Hg1 I1 Cs1 I1 101.56(14) . 1_556
Hg1 I1 Cs1 I1 -5.9(2) 4 1_556
Cs1 I1 Cs1 I1 180.0 1_554 1_556
Hg1 I1 Cs1 Cs1 -91.00(6) . 2_565
Hg1 I1 Cs1 Cs1 161.57(9) 4 2_565
Cs1 I1 Cs1 Cs1 -12.56(15) 1_554 2_565
I3 Hg2 I2 Cs1 -136.82(6) . .
I4 Hg2 I2 Cs1 91.96(8) 2_565 .
I4 Hg2 I2 Cs1 -5.60(10) . .
I3 Hg2 I2 Cs1 136.82(6) . 2_565
I4 Hg2 I2 Cs1 5.60(10) 2_565 2_565
I4 Hg2 I2 Cs1 -91.96(8) . 2_565
I5 Cs1 I2 Hg2 85.31(14) 4_556 .
I5 Cs1 I2 Hg2 136.79(9) 1_656 .
I3 Cs1 I2 Hg2 -61.92(9) 1_556 .
I4 Cs1 I2 Hg2 4.20(7) . .
I5 Cs1 I2 Hg2 -9.53(15) 1_556 .
I1 Cs1 I2 Hg2 -137.95(18) 1_556 .
I1 Cs1 I2 Hg2 74.64(8) . .
Cs1 Cs1 I2 Hg2 -93.89(8) 2_565 .
I5 Cs1 I2 Cs1 179.20(8) 4_556 2_565
I5 Cs1 I2 Cs1 -129.32(7) 1_656 2_565
I3 Cs1 I2 Cs1 31.97(11) 1_556 2_565
I4 Cs1 I2 Cs1 98.09(7) . 2_565
I5 Cs1 I2 Cs1 84.36(14) 1_556 2_565
I1 Cs1 I2 Cs1 -44.1(2) 1_556 2_565
I1 Cs1 I2 Cs1 168.52(7) . 2_565
I2 Hg2 I3 Cs1 -43.04(6) . 2_564
I4 Hg2 I3 Cs1 88.29(10) 2_565 2_564
I4 Hg2 I3 Cs1 -174.38(8) . 2_564
I2 Hg2 I3 Cs1 43.04(6) . 1_554
I4 Hg2 I3 Cs1 174.38(8) 2_565 1_554
I4 Hg2 I3 Cs1 -88.29(10) . 1_554
I5 Hg1 I4 Hg2 -70.86(11) . .
I1 Hg1 I4 Hg2 58.80(10) . .
I1 Hg1 I4 Hg2 166.23(7) 4_455 .
I5 Hg1 I4 Cs1 -159.77(9) . .
I1 Hg1 I4 Cs1 -30.11(9) . .
I1 Hg1 I4 Cs1 77.31(8) 4_455 .
I3 Hg2 I4 Hg1 55.35(11) . .
I2 Hg2 I4 Hg1 -87.55(10) . .
I4 Hg2 I4 Hg1 163.70(5) 2_565 .
I3 Hg2 I4 Cs1 148.40(9) . .
I2 Hg2 I4 Cs1 5.49(10) . .
I4 Hg2 I4 Cs1 -103.25(8) 2_565 .
I5 Cs1 I4 Hg1 -40.99(9) 4_556 .
I2 Cs1 I4 Hg1 92.65(8) . .
I5 Cs1 I4 Hg1 27.49(13) 1_656 .
I3 Cs1 I4 Hg1 -173.64(8) 1_556 .
I5 Cs1 I4 Hg1 -99.50(8) 1_556 .
I1 Cs1 I4 Hg1 -109.37(12) 1_556 .
I1 Cs1 I4 Hg1 21.84(7) . .
Cs1 Cs1 I4 Hg1 139.61(6) 2_565 .
I5 Cs1 I4 Hg2 -137.43(8) 4_556 .
I2 Cs1 I4 Hg2 -3.80(6) . .
I5 Cs1 I4 Hg2 -68.95(12) 1_656 .
I3 Cs1 I4 Hg2 89.92(7) 1_556 .
I5 Cs1 I4 Hg2 164.06(8) 1_556 .
I1 Cs1 I4 Hg2 154.19(11) 1_556 .
I1 Cs1 I4 Hg2 -74.60(7) . .
Cs1 Cs1 I4 Hg2 43.17(5) 2_565 .
I4 Hg1 I5 Cs1 -148.13(9) . 4_454
I1 Hg1 I5 Cs1 90.06(10) . 4_454
I1 Hg1 I5 Cs1 -26.45(9) 4_455 4_454
I4 Hg1 I5 Cs1 -34.71(12) . 1_454
I1 Hg1 I5 Cs1 -156.52(9) . 1_454
I1 Hg1 I5 Cs1 86.97(9) 4_455 1_454
I4 Hg1 I5 Cs1 100.46(9) . 1_554
I1 Hg1 I5 Cs1 -21.36(11) . 1_554
I1 Hg1 I5 Cs1 -137.87(8) 4_455 1_554
