#------------------------------------------------------------------------------
#$Date: 2019-09-02 10:50:13 +0300 (Mon, 02 Sep 2019) $
#$Revision: 217909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/36/7233601.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_7233601
loop_
_publ_author_name
'Xitao Liu'
'Xinqiang Wang'
'Xin Yin'
'Shaojun Zhang'
'Lei Wang'
'Luyi Zhu'
'Guanghui Zhang'
'Dong Xu'
_publ_section_title
;
 Characterization and strong piezoelectric response of an organometallic
 nonlinear optical crystal: CdHg(SCN)4(C2H6SO)2
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              723
_journal_page_last               730
_journal_paper_doi               10.1039/C3TC31433B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C8 H12 Cd Hg N4 O2 S6'
_chemical_formula_sum            'C8 H12 Cd Hg N4 O2 S6'
_chemical_formula_weight         701.57
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.52860(10)
_cell_length_b                   8.5521(2)
_cell_length_c                   28.2714(7)
_cell_measurement_reflns_used    2370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      3.67
_cell_volume                     2062.04(7)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10216
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    9.081
_exptl_absorpt_correction_T_max  0.3848
_exptl_absorpt_correction_T_min  0.2192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(7)
_refine_ls_extinction_coef       0.00206(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   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_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          0.0495
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                3242
_reflns_number_total             4592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-723.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7233601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8359(7) 0.5748(6) 0.8963(3) 0.0488(19) Uani 1 1 d . . .
C2 C 0.9503(11) 0.3988(9) 1.0296(3) 0.111(3) Uani 1 1 d . . .
H2A H 1.0338 0.3598 1.0491 0.166 Uiso 1 1 calc R . .
H2B H 0.8582 0.4140 1.0486 0.166 Uiso 1 1 calc R . .
H2C H 0.9810 0.4967 1.0158 0.166 Uiso 1 1 calc R . .
C3 C 0.9258(11) 0.0953(8) 1.0187(4) 0.137(5) Uani 1 1 d . . .
H3A H 0.8905 0.0080 1.0002 0.205 Uiso 1 1 calc R . .
H3B H 0.8622 0.1045 1.0465 0.205 Uiso 1 1 calc R . .
H3C H 1.0332 0.0795 1.0276 0.205 Uiso 1 1 calc R . .
C4 C 1.1230(7) 0.2986(10) 0.7165(3) 0.090(3) Uani 1 1 d . . .
H4A H 1.2285 0.3016 0.7283 0.135 Uiso 1 1 calc R . .
H4B H 1.1109 0.3754 0.6920 0.135 Uiso 1 1 calc R . .
H4C H 1.1014 0.1966 0.7038 0.135 Uiso 1 1 calc R . .
C5 C 0.8173(7) 0.3213(13) 0.7315(3) 0.116(4) Uani 1 1 d . . .
H5A H 0.8012 0.2139 0.7230 0.173 Uiso 1 1 calc R . .
H5B H 0.8222 0.3841 0.7034 0.173 Uiso 1 1 calc R . .
H5C H 0.7320 0.3562 0.7510 0.173 Uiso 1 1 calc R . .
C6 C 1.3577(6) 0.4143(6) 0.8418(3) 0.0454(17) Uani 1 1 d . . .
C7 C 0.6636(6) 0.0756(6) 0.8605(2) 0.0430(17) Uani 1 1 d . . .
C8 C 1.1710(6) -0.1211(6) 0.9005(2) 0.0414(16) Uani 1 1 d . . .
Cd1 Cd 1.01935(4) 0.23545(4) 0.874193(16) 0.03543(9) Uani 1 1 d . . .
Hg1 Hg 0.50633(2) 0.73851(2) 0.875832(11) 0.05306(10) Uani 1 1 d . . .
N1 N 0.8988(5) 0.4792(5) 0.8756(2) 0.0578(16) Uani 1 1 d . . .
N2 N 0.7675(5) 0.1313(5) 0.8790(2) 0.0554(15) Uani 1 1 d . . .
N3 N 1.1150(5) -0.0114(5) 0.8848(2) 0.0492(15) Uani 1 1 d . . .
N4 N 1.2588(6) 0.3482(5) 0.8587(2) 0.0594(17) Uani 1 1 d . . .
O1 O 0.9999(5) 0.1958(4) 0.79428(14) 0.0560(10) Uani 1 1 d . . .
O2 O 1.0537(4) 0.2656(5) 0.95379(13) 0.0520(10) Uani 1 1 d . . .
S1 S 0.25252(16) 0.7211(2) 0.92334(7) 0.0640(6) Uani 1 1 d . . .
S2 S 0.5092(2) 0.99916(15) 0.83293(7) 0.0607(5) Uani 1 1 d . . .
S3 S 0.74804(18) 0.7134(3) 0.92752(8) 0.0713(6) Uani 1 1 d . . .
S4 S 0.5042(2) 0.51119(18) 0.81728(8) 0.0765(6) Uani 1 1 d . . .
S5 S 0.91030(15) 0.2657(2) 0.98532(6) 0.0548(4) Uani 1 1 d . . .
S6 S 0.9921(2) 0.33893(16) 0.76257(6) 0.0571(4) 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
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N1 C1 S3 178.5(6) . .
S5 C2 H2A 109.5 . .
S5 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
S5 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
S5 C3 H3A 109.5 . .
S5 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
S5 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
S6 C4 H4A 109.5 . .
S6 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
S6 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
S6 C5 H5A 109.5 . .
S6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
S6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N4 C6 S4 179.5(7) . 1_655
N2 C7 S2 178.3(6) . 1_545
N3 C8 S1 179.7(7) . 1_645
N3 Cd1 O2 85.92(18) . .
N3 Cd1 O1 91.09(17) . .
O2 Cd1 O1 176.22(12) . .
N3 Cd1 N4 95.49(17) . .
O2 Cd1 N4 91.51(18) . .
O1 Cd1 N4 86.47(19) . .
N3 Cd1 N1 170.0(2) . .
O2 Cd1 N1 86.49(19) . .
O1 Cd1 N1 96.74(19) . .
N4 Cd1 N1 91.15(17) . .
N3 Cd1 N2 88.17(16) . .
O2 Cd1 N2 95.94(18) . .
O1 Cd1 N2 86.26(19) . .
N4 Cd1 N2 171.9(2) . .
N1 Cd1 N2 86.21(16) . .
S3 Hg1 S2 110.00(7) . .
S3 Hg1 S1 112.41(6) . .
S2 Hg1 S1 108.12(6) . .
S3 Hg1 S4 108.36(7) . .
S2 Hg1 S4 111.04(7) . .
S1 Hg1 S4 106.90(6) . .
C1 N1 Cd1 149.3(6) . .
C7 N2 Cd1 148.6(5) . .
C8 N3 Cd1 163.7(5) . .
C6 N4 Cd1 163.6(6) . .
S6 O1 Cd1 117.79(19) . .
S5 O2 Cd1 118.46(18) . .
C8 S1 Hg1 96.0(2) 1_465 .
C7 S2 Hg1 97.4(2) 1_565 .
C1 S3 Hg1 97.0(2) . .
C6 S4 Hg1 96.6(2) 1_455 .
O2 S5 C2 105.6(4) . .
O2 S5 C3 104.9(3) . .
C2 S5 C3 98.3(5) . .
O1 S6 C5 105.4(4) . .
O1 S6 C4 104.7(3) . .
C5 S6 C4 98.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.140(7) .
C1 S3 1.657(7) .
C2 S5 1.727(7) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 S5 1.741(7) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 S6 1.751(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 S6 1.737(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N4 1.123(7) .
C6 S4 1.651(6) 1_655
C7 N2 1.134(7) .
C7 S2 1.664(7) 1_545
C8 N3 1.142(6) .
C8 S1 1.650(6) 1_645
Cd1 N3 2.283(4) .
Cd1 O2 2.284(4) .
Cd1 O1 2.291(4) .
Cd1 N4 2.300(5) .
Cd1 N1 2.325(4) .
Cd1 N2 2.330(5) .
Hg1 S3 2.5359(16) .
Hg1 S2 2.5379(15) .
Hg1 S1 2.5520(15) .
Hg1 S4 2.5534(17) .
O1 S6 1.518(4) .
O2 S5 1.514(4) .
S1 C8 1.650(6) 1_465
S2 C7 1.664(7) 1_565
S4 C6 1.651(6) 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 Cd1 N1 C1 -21.3(9) . . . .
O1 Cd1 N1 C1 160.7(9) . . . .
N4 Cd1 N1 C1 -112.8(9) . . . .
N2 Cd1 N1 C1 74.9(9) . . . .
N3 Cd1 N2 C7 -87.6(9) . . . .
O2 Cd1 N2 C7 -173.3(9) . . . .
O1 Cd1 N2 C7 3.6(9) . . . .
N1 Cd1 N2 C7 100.6(9) . . . .
O2 Cd1 N3 C8 -10.4(16) . . . .
O1 Cd1 N3 C8 167.3(16) . . . .
N4 Cd1 N3 C8 80.8(16) . . . .
N2 Cd1 N3 C8 -106.5(16) . . . .
N3 Cd1 N4 C6 125.1(17) . . . .
O2 Cd1 N4 C6 -148.9(17) . . . .
O1 Cd1 N4 C6 34.3(17) . . . .
N1 Cd1 N4 C6 -62.3(17) . . . .
N3 Cd1 O1 S6 -159.7(3) . . . .
N4 Cd1 O1 S6 -64.3(3) . . . .
N1 Cd1 O1 S6 26.5(3) . . . .
N2 Cd1 O1 S6 112.2(3) . . . .
N3 Cd1 O2 S5 -106.3(3) . . . .
N4 Cd1 O2 S5 158.3(3) . . . .
N1 Cd1 O2 S5 67.3(3) . . . .
N2 Cd1 O2 S5 -18.5(3) . . . .
S3 Hg1 S1 C8 130.5(2) . . . 1_465
S2 Hg1 S1 C8 8.9(2) . . . 1_465
S4 Hg1 S1 C8 -110.7(2) . . . 1_465
S3 Hg1 S2 C7 -7.5(2) . . . 1_565
S1 Hg1 S2 C7 115.6(2) . . . 1_565
S4 Hg1 S2 C7 -127.4(2) . . . 1_565
S2 Hg1 S3 C1 -110.6(2) . . . .
S1 Hg1 S3 C1 128.9(2) . . . .
S4 Hg1 S3 C1 11.0(2) . . . .
S3 Hg1 S4 C6 108.2(2) . . . 1_455
S2 Hg1 S4 C6 -130.9(2) . . . 1_455
S1 Hg1 S4 C6 -13.2(2) . . . 1_455
Cd1 O2 S5 C2 -144.2(4) . . . .
Cd1 O2 S5 C3 112.6(4) . . . .
Cd1 O1 S6 C5 -121.8(4) . . . .
Cd1 O1 S6 C4 134.5(3) . . . .
