#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030761.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_7030761
loop_
_publ_author_name
'Wu, Qi'
'Huang, Yin'
'Meng, Xianggao'
'Zhong, Cheng'
'Chen, Xingguo'
'Qin, Jingui'
_publ_section_title
;
 Exploration of new second-order nonlinear optical materials of the
 Cs-Hg-Br-I system.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8899
_journal_page_last               8904
_journal_paper_doi               10.1039/c3dt53463d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Hg3 I8, H2 O, 2(Cs)'
_chemical_formula_sum            'Cs2 H2 Hg3 I8 O'
_chemical_formula_weight         1900.81
_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                 107.962(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.430(3)
_cell_length_b                   21.644(7)
_cell_length_c                   7.671(3)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.79
_cell_volume                     1173.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3841
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.136
_exptl_absorpt_correction_T_max  0.1363
_exptl_absorpt_correction_T_min  0.0579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.344
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_extinction_coef       0.00051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0466
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1498
_reflns_number_total             1906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53463d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030760--7030761.cif.
;
_cod_original_cell_volume        1173.6(7)
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7030761
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
Hg1 Hg 0.43152(17) 0.30584(5) 0.34351(16) 0.0542(4) Uani 1 1 d .
Hg2 Hg 0.3166(2) 0.5000 0.2680(2) 0.0569(5) Uani 1 2 d S
I4 I 0.4372(4) 0.5000 0.6355(4) 0.0550(7) Uani 1 2 d S
I2 I 0.0301(2) 0.30778(7) 0.2027(2) 0.0450(5) Uani 1 1 d .
I1 I 0.5798(3) 0.30534(9) 0.7079(3) 0.0573(6) Uani 1 1 d .
I3 I 0.5279(3) 0.40186(8) 0.1504(3) 0.0480(5) Uani 1 1 d .
I5 I -0.0358(4) 0.5000 0.0374(4) 0.0528(7) Uani 1 2 d S
Cs1 Cs 0.0730(4) 0.37515(10) 0.7104(4) 0.0781(7) Uani 1 1 d .
O1 O -0.103(5) 0.5000 0.506(5) 0.113(14) Uani 1 2 d S
H1A H -0.2217 0.5000 0.4905 0.136 Uiso 1 2 d SR
H1B H -0.0884 0.5000 0.4003 0.136 Uiso 1 2 d SR
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
I1 Hg1 I3 118.12(8) . .
I1 Hg1 I2 116.34(7) . .
I3 Hg1 I2 101.52(7) . .
I1 Hg1 I2 108.64(7) . 4
I3 Hg1 I2 107.66(7) . 4
I2 Hg1 I2 103.26(6) . 4
I5 Hg2 I4 129.66(11) . .
I5 Hg2 I3 107.68(7) . .
I4 Hg2 I3 106.57(7) . .
I5 Hg2 I3 107.68(7) . 2_565
I4 Hg2 I3 106.57(7) . 2_565
I3 Hg2 I3 92.36(9) . 2_565
Hg2 I4 Cs1 97.45(8) . .
Hg2 I4 Cs1 97.45(8) . 2_565
Cs1 I4 Cs1 85.28(10) . 2_565
Hg1 I2 Hg1 101.77(6) . 4_455
Hg1 I2 Cs1 83.02(6) . .
Hg1 I2 Cs1 84.32(6) 4_455 .
Hg1 I2 Cs1 89.13(7) . 1_554
Hg1 I2 Cs1 138.02(7) 4_455 1_554
Cs1 I2 Cs1 137.55(7) . 1_554
Hg1 I1 Cs1 90.42(7) . 4
Hg1 I1 Cs1 94.93(8) . 1_655
Cs1 I1 Cs1 113.26(9) 4 1_655
Hg1 I1 Cs1 85.39(7) . .
Cs1 I1 Cs1 111.01(8) 4 .
Cs1 I1 Cs1 135.72(9) 1_655 .
Hg1 I3 Hg2 97.30(8) . .
Hg1 I3 Cs1 92.98(7) . 1_554
Hg2 I3 Cs1 88.35(7) . 1_554
Hg2 I5 Cs1 94.02(8) . 2_564
Hg2 I5 Cs1 94.02(8) . 1_554
Cs1 I5 Cs1 86.68(10) 2_564 1_554
O1 Cs1 I1 147.9(5) . 4_455
O1 Cs1 I5 66.4(7) . 1_556
I1 Cs1 I5 134.01(8) 4_455 1_556
O1 Cs1 I1 94.7(7) . 1_455
I1 Cs1 I1 68.38(5) 4_455 1_455
I5 Cs1 I1 83.87(7) 1_556 1_455
O1 Cs1 I4 63.3(7) . .
I1 Cs1 I4 131.78(9) 4_455 .
I5 Cs1 I4 84.76(7) 1_556 .
I1 Cs1 I4 157.81(10) 1_455 .
O1 Cs1 I3 113.7(5) . 1_556
I1 Cs1 I3 98.01(8) 4_455 1_556
I5 Cs1 I3 69.54(6) 1_556 1_556
I1 Cs1 I3 126.67(8) 1_455 1_556
I4 Cs1 I3 65.86(6) . 1_556
O1 Cs1 I1 123.5(8) . .
I1 Cs1 I1 67.34(6) 4_455 .
I5 Cs1 I1 129.13(8) 1_556 .
I1 Cs1 I1 135.72(9) 1_455 .
I4 Cs1 I1 65.19(6) . .
I3 Cs1 I1 61.07(6) 1_556 .
O1 Cs1 I2 86.2(7) . .
I1 Cs1 I2 68.60(5) 4_455 .
I5 Cs1 I2 152.01(9) 1_556 .
I1 Cs1 I2 93.40(6) 1_455 .
I4 Cs1 I2 87.79(7) . .
I3 Cs1 I2 130.70(8) 1_556 .
I1 Cs1 I2 70.26(5) . .
O1 Cs1 I2 127.5(8) . 1_556
I1 Cs1 I2 70.00(6) 4_455 1_556
I5 Cs1 I2 64.71(6) 1_556 1_556
I1 Cs1 I2 62.58(5) 1_455 1_556
I4 Cs1 I2 127.94(8) . 1_556
I3 Cs1 I2 64.32(6) 1_556 1_556
I1 Cs1 I2 101.83(8) . 1_556
I2 Cs1 I2 137.55(7) . 1_556
O1 Cs1 Cs1 32.3(5) . 2_565
I1 Cs1 Cs1 179.14(5) 4_455 2_565
I5 Cs1 Cs1 46.66(5) 1_556 2_565
I1 Cs1 Cs1 112.44(5) 1_455 2_565
I4 Cs1 Cs1 47.36(5) . 2_565
I3 Cs1 Cs1 81.72(4) 1_556 2_565
I1 Cs1 Cs1 111.83(5) . 2_565
I2 Cs1 Cs1 110.95(4) . 2_565
I2 Cs1 Cs1 110.56(4) 1_556 2_565
Cs1 O1 Cs1 115.4(10) 2_565 .
Cs1 O1 H1A 108.5 2_565 .
Cs1 O1 H1A 108.5 . .
Cs1 O1 H1B 108.3 2_565 .
Cs1 O1 H1B 108.3 . .
H1A O1 H1B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 I1 2.670(2) .
Hg1 I3 2.772(2) .
Hg1 I2 2.842(2) .
Hg1 I2 2.870(2) 4
Hg2 I5 2.670(3) .
Hg2 I4 2.681(3) .
Hg2 I3 2.944(2) .
Hg2 I3 2.944(2) 2_565
I4 Cs1 3.989(3) .
I4 Cs1 3.989(3) 2_565
I2 Hg1 2.870(2) 4_455
I2 Cs1 4.078(3) .
I2 Cs1 4.152(3) 1_554
I1 Cs1 3.907(3) 4
I1 Cs1 3.959(4) 1_655
I1 Cs1 4.063(4) .
I3 Cs1 4.014(3) 1_554
I5 Cs1 3.937(3) 2_564
I5 Cs1 3.937(3) 1_554
Cs1 O1 3.196(17) .
Cs1 I1 3.907(3) 4_455
Cs1 I5 3.937(3) 1_556
Cs1 I1 3.959(4) 1_455
Cs1 I3 4.014(3) 1_556
Cs1 I2 4.152(3) 1_556
Cs1 Cs1 5.404(5) 2_565
O1 Cs1 3.196(17) 2_565
O1 H1A 0.8500 .
O1 H1B 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B I5 0.85 2.93 3.78(4) 179.8 .
O1 H1A I4 0.85 3.07 3.84(4) 152.3 1_455
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
I5 Hg2 I4 Cs1 43.09(6) . .
I3 Hg2 I4 Cs1 -88.08(9) . .
I3 Hg2 I4 Cs1 174.26(7) 2_565 .
I5 Hg2 I4 Cs1 -43.09(6) . 2_565
I3 Hg2 I4 Cs1 -174.26(7) . 2_565
I3 Hg2 I4 Cs1 88.08(9) 2_565 2_565
I1 Hg1 I2 Hg1 -61.61(9) . 4_455
I3 Hg1 I2 Hg1 168.77(6) . 4_455
I2 Hg1 I2 Hg1 57.28(11) 4 4_455
I1 Hg1 I2 Cs1 21.07(9) . .
I3 Hg1 I2 Cs1 -108.56(7) . .
I2 Hg1 I2 Cs1 139.96(7) 4 .
I1 Hg1 I2 Cs1 159.26(7) . 1_554
I3 Hg1 I2 Cs1 29.63(7) . 1_554
I2 Hg1 I2 Cs1 -81.85(6) 4 1_554
I3 Hg1 I1 Cs1 -148.85(8) . 4
I2 Hg1 I1 Cs1 89.99(8) . 4
I2 Hg1 I1 Cs1 -25.94(8) 4 4
I3 Hg1 I1 Cs1 -35.46(10) . 1_655
I2 Hg1 I1 Cs1 -156.62(6) . 1_655
I2 Hg1 I1 Cs1 87.45(8) 4 1_655
I3 Hg1 I1 Cs1 100.10(8) . .
I2 Hg1 I1 Cs1 -21.06(8) . .
I2 Hg1 I1 Cs1 -136.98(6) 4 .
I1 Hg1 I3 Hg2 -70.57(10) . .
I2 Hg1 I3 Hg2 57.92(8) . .
I2 Hg1 I3 Hg2 166.02(6) 4 .
I1 Hg1 I3 Cs1 -159.29(7) . 1_554
I2 Hg1 I3 Cs1 -30.79(7) . 1_554
I2 Hg1 I3 Cs1 77.30(7) 4 1_554
I5 Hg2 I3 Hg1 -87.16(9) . .
I4 Hg2 I3 Hg1 55.37(10) . .
I3 Hg2 I3 Hg1 163.43(4) 2_565 .
I5 Hg2 I3 Cs1 5.63(8) . 1_554
I4 Hg2 I3 Cs1 148.16(7) . 1_554
I3 Hg2 I3 Cs1 -103.77(7) 2_565 1_554
I4 Hg2 I5 Cs1 136.53(5) . 2_564
I3 Hg2 I5 Cs1 -92.70(7) . 2_564
I3 Hg2 I5 Cs1 5.75(8) 2_565 2_564
I4 Hg2 I5 Cs1 -136.53(5) . 1_554
I3 Hg2 I5 Cs1 -5.75(8) . 1_554
I3 Hg2 I5 Cs1 92.70(7) 2_565 1_554
Hg2 I4 Cs1 O1 -62.3(7) . .
Cs1 I4 Cs1 O1 34.6(7) 2_565 .
Hg2 I4 Cs1 I1 82.94(13) . 4_455
Cs1 I4 Cs1 I1 179.86(7) 2_565 4_455
Hg2 I4 Cs1 I5 -128.44(7) . 1_556
Cs1 I4 Cs1 I5 -31.52(9) 2_565 1_556
Hg2 I4 Cs1 I1 -69.0(2) . 1_455
Cs1 I4 Cs1 I1 27.9(3) 2_565 1_455
Hg2 I4 Cs1 I3 161.65(8) . 1_556
Cs1 I4 Cs1 I3 -101.43(7) 2_565 1_556
Hg2 I4 Cs1 I1 93.79(7) . .
Cs1 I4 Cs1 I1 -169.29(7) 2_565 .
Hg2 I4 Cs1 I2 24.55(8) . .
Cs1 I4 Cs1 I2 121.47(6) 2_565 .
Hg2 I4 Cs1 I2 179.54(8) . 1_556
Cs1 I4 Cs1 I2 -83.54(11) 2_565 1_556
Hg2 I4 Cs1 Cs1 -96.92(8) . 2_565
Hg1 I1 Cs1 O1 -57.4(6) . .
Cs1 I1 Cs1 O1 -146.1(6) 4 .
Cs1 I1 Cs1 O1 34.9(7) 1_655 .
Hg1 I1 Cs1 I1 88.11(6) . 4_455
Cs1 I1 Cs1 I1 -0.56(11) 4 4_455
Cs1 I1 Cs1 I1 -179.55(9) 1_655 4_455
Hg1 I1 Cs1 I5 -142.76(10) . 1_556
Cs1 I1 Cs1 I5 128.56(8) 4 1_556
Cs1 I1 Cs1 I5 -50.42(19) 1_655 1_556
Hg1 I1 Cs1 I1 87.66(13) . 1_455
Cs1 I1 Cs1 I1 -1.01(19) 4 1_455
Cs1 I1 Cs1 I1 180.0 1_655 1_455
Hg1 I1 Cs1 I4 -83.14(8) . .
Cs1 I1 Cs1 I4 -171.81(8) 4 .
Cs1 I1 Cs1 I4 9.20(14) 1_655 .
Hg1 I1 Cs1 I3 -158.11(7) . 1_556
Cs1 I1 Cs1 I3 113.22(8) 4 1_556
Cs1 I1 Cs1 I3 -65.77(13) 1_655 1_556
Hg1 I1 Cs1 I2 13.79(6) . .
Cs1 I1 Cs1 I2 -74.88(9) 4 .
Cs1 I1 Cs1 I2 106.13(12) 1_655 .
Hg1 I1 Cs1 I2 150.33(6) . 1_556
Cs1 I1 Cs1 I2 61.66(9) 4 1_556
Cs1 I1 Cs1 I2 -117.33(12) 1_655 1_556
Hg1 I1 Cs1 Cs1 -91.60(5) . 2_565
Cs1 I1 Cs1 Cs1 179.72(5) 4 2_565
Cs1 I1 Cs1 Cs1 0.73(14) 1_655 2_565
Hg1 I2 Cs1 O1 114.7(7) . .
Hg1 I2 Cs1 O1 -142.6(7) 4_455 .
Cs1 I2 Cs1 O1 33.7(7) 1_554 .
Hg1 I2 Cs1 I1 -85.60(6) . 4_455
Hg1 I2 Cs1 I1 17.03(5) 4_455 4_455
Cs1 I2 Cs1 I1 -166.60(11) 1_554 4_455
Hg1 I2 Cs1 I5 125.88(16) . 1_556
Hg1 I2 Cs1 I5 -131.49(17) 4_455 1_556
Cs1 I2 Cs1 I5 44.9(3) 1_554 1_556
Hg1 I2 Cs1 I1 -150.79(7) . 1_455
Hg1 I2 Cs1 I1 -48.16(6) 4_455 1_455
Cs1 I2 Cs1 I1 128.21(10) 1_554 1_455
Hg1 I2 Cs1 I4 51.39(7) . .
Hg1 I2 Cs1 I4 154.03(7) 4_455 .
Cs1 I2 Cs1 I4 -29.61(16) 1_554 .
Hg1 I2 Cs1 I3 -3.64(10) . 1_556
Hg1 I2 Cs1 I3 99.00(9) 4_455 1_556
Cs1 I2 Cs1 I3 -84.63(16) 1_554 1_556
Hg1 I2 Cs1 I1 -13.00(5) . .
Hg1 I2 Cs1 I1 89.64(6) 4_455 .
Cs1 I2 Cs1 I1 -94.00(13) 1_554 .
Hg1 I2 Cs1 I2 -99.00(12) . 1_556
Hg1 I2 Cs1 I2 3.63(14) 4_455 1_556
Cs1 I2 Cs1 I2 180.0 1_554 1_556
Hg1 I2 Cs1 Cs1 93.60(4) . 2_565
Hg1 I2 Cs1 Cs1 -163.76(4) 4_455 2_565
Cs1 I2 Cs1 Cs1 12.61(14) 1_554 2_565
I1 Cs1 O1 Cs1 -178.40(10) 4_455 2_565
I5 Cs1 O1 Cs1 44.8(11) 1_556 2_565
I1 Cs1 O1 Cs1 126.0(13) 1_455 2_565
I4 Cs1 O1 Cs1 -51.5(10) . 2_565
I3 Cs1 O1 Cs1 -7.7(17) 1_556 2_565
I1 Cs1 O1 Cs1 -77.7(15) . 2_565
I2 Cs1 O1 Cs1 -140.9(13) . 2_565
I2 Cs1 O1 Cs1 67.3(16) 1_556 2_565
