#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:33:16 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349740.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_4349740
loop_
_publ_author_name
'Zheng, Xuan'
'Shi, Ping-Ping'
'Lu, Yang'
'Zhou, Lin'
'Gao, Ji-Xing'
'Geng, Fu-Juan'
'Wu, De-Hong'
'Fu, Da-Wei'
'Ye, Qiong'
_publ_section_title
;
 Dielectric and nonlinear optical dual switching in an organic--inorganic
 hybrid relaxor [(CH3)3PCH2OH][Cd(SCN)3]
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1445
_journal_paper_doi               10.1039/C7QI00300E
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C14 H24 Cd2 N6 O2 P2 S6'
_chemical_formula_sum            'C14 H24 Cd2 N6 O2 P2 S6'
_chemical_formula_weight         787.49
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-28 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.12(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.395(6)
_cell_length_b                   13.176(7)
_cell_length_c                   10.742(4)
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.6
_cell_volume                     1470.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8587
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.283
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.387
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0980
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2945
_reflns_number_gt                2656
_reflns_number_total             5178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00300e2.cif
_cod_data_source_block           LT
_cod_original_cell_volume        1470.2(13)
_cod_original_sg_symbol_H-M      'p 21'
_cod_database_code               4349740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Cd1 Cd 0.26238(12) 0.73926(8) 0.16826(10) 0.0353(3) Uani 1 1 d U
Cd2 Cd 0.25817(16) 0.81563(8) 0.66711(10) 0.0433(4) Uani 1 1 d U
S4 S 0.2624(6) 0.9868(3) 0.5228(4) 0.0524(15) Uani 1 1 d U
P2 P 0.2498(5) 0.1627(4) 0.1012(5) 0.0446(13) Uani 1 1 d U
S6 S 0.0719(6) 0.9110(5) 0.7978(4) 0.0708(15) Uani 1 1 d U
S1 S 0.0755(5) 0.6456(4) 0.3045(4) 0.0468(12) Uani 1 1 d U
S2 S 0.4549(5) 0.6511(5) 0.3026(4) 0.0590(13) Uani 1 1 d U
S5 S 0.4557(6) 0.9038(4) 0.7990(4) 0.0571(14) Uani 1 1 d U
S3 S 0.2540(6) 0.5696(4) 0.0216(5) 0.0615(11) Uani 1 1 d U
P1 P 0.2483(5) 0.3930(4) 0.6008(5) 0.0445(14) Uani 1 1 d U
N1 N 0.1015(14) 0.7334(11) 0.5224(11) 0.0393(10) Uani 1 1 d U
N6 N 0.0937(12) 0.8079(12) 0.0329(12) 0.035(2) Uani 1 1 d U
N2 N 0.3930(14) 0.7302(11) 0.5396(11) 0.0393(10) Uani 1 1 d U
N5 N 0.4083(13) 0.8069(12) 0.0299(13) 0.042(3) Uani 1 1 d U
N4 N 0.2454(12) 0.8876(11) 0.2832(11) 0.032(2) Uani 1 1 d U
N3 N 0.2557(13) 0.6800(12) 0.7987(12) 0.0393(10) Uani 1 1 d U
C4 C 0.2502(17) 0.9214(14) 0.3813(15) 0.0393(10) Uani 1 1 d U
C2 C 0.4293(18) 0.7023(14) 0.4431(14) 0.0393(10) Uani 1 1 d U
C3 C 0.2584(17) 0.6271(14) -0.1098(14) 0.0393(10) Uani 1 1 d U
C1 C 0.0808(18) 0.6997(14) 0.4311(14) 0.0393(10) Uani 1 1 d U
C5 C 0.4309(19) 0.8507(14) 0.9337(15) 0.0393(10) Uani 1 1 d U
C6 C 0.1064(18) 0.8539(14) 0.9438(14) 0.0393(10) Uani 1 1 d U
C7 C 0.211(2) 0.2709(16) 0.5243(17) 0.0615(11) Uani 1 1 d U
H7A H 0.2864 0.2264 0.5371 0.074 Uiso 1 1 calc R
H7B H 0.1398 0.2395 0.5668 0.074 Uiso 1 1 calc R
C12 C 0.220(2) 0.2979(15) 0.0751(18) 0.0615(11) Uani 1 1 d U
H12A H 0.1990 0.3299 0.1531 0.092 Uiso 1 1 calc R
H12B H 0.1484 0.3062 0.0153 0.092 Uiso 1 1 calc R
H12C H 0.2962 0.3293 0.0430 0.092 Uiso 1 1 calc R
C13 C 0.114(2) 0.1154(16) 0.1722(17) 0.0615(11) Uani 1 1 d U
H13A H 0.1115 0.1419 0.2563 0.092 Uiso 1 1 calc R
H13B H 0.1189 0.0419 0.1751 0.092 Uiso 1 1 calc R
H13C H 0.0376 0.1360 0.1248 0.092 Uiso 1 1 calc R
O1 O 0.1825(15) 0.2731(10) 0.4084(11) 0.0615(11) Uani 1 1 d U
H1C H 0.1074 0.3145 0.3943 0.092 Uiso 1 1 d R
O2 O 0.1898(15) 0.1376(11) -0.1469(12) 0.0615(11) Uani 1 1 d U
H2B H 0.1330 0.0957 -0.1243 0.092 Uiso 1 1 d R
C11 C 0.285(2) 0.1284(16) -0.0568(17) 0.0615(11) Uani 1 1 d U
H11A H 0.3576 0.1698 -0.0819 0.074 Uiso 1 1 calc R
H11B H 0.3133 0.0576 -0.0561 0.074 Uiso 1 1 calc R
C14 C 0.378(2) 0.0969(16) 0.1467(18) 0.0615(11) Uani 1 1 d U
H14A H 0.3885 0.1006 0.2366 0.092 Uiso 1 1 calc R
H14B H 0.4531 0.1246 0.1087 0.092 Uiso 1 1 calc R
H14C H 0.3663 0.0266 0.1215 0.092 Uiso 1 1 calc R
C9 C 0.113(2) 0.4628(16) 0.5998(18) 0.0615(11) Uani 1 1 d U
H9A H 0.0877 0.4803 0.5146 0.092 Uiso 1 1 calc R
H9B H 0.1283 0.5245 0.6475 0.092 Uiso 1 1 calc R
H9C H 0.0448 0.4241 0.6367 0.092 Uiso 1 1 calc R
C10 C 0.345(2) 0.4621(16) 0.4851(17) 0.0615(11) Uani 1 1 d U
H10A H 0.2937 0.4709 0.4084 0.092 Uiso 1 1 calc R
H10B H 0.4216 0.4234 0.4684 0.092 Uiso 1 1 calc R
H10C H 0.3692 0.5281 0.5183 0.092 Uiso 1 1 calc R
C8 C 0.307(2) 0.3545(16) 0.7603(17) 0.0615(11) Uani 1 1 d U
H8A H 0.3366 0.4139 0.8061 0.092 Uiso 1 1 calc R
H8B H 0.3773 0.3066 0.7539 0.092 Uiso 1 1 calc R
H8C H 0.2372 0.3228 0.8036 0.092 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
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
N4 Cd1 N5 94.6(5) .
N4 Cd1 N6 86.4(5) .
N5 Cd1 N6 87.0(5) .
N4 Cd1 S2 98.5(3) .
N5 Cd1 S2 91.1(4) .
N6 Cd1 S2 174.9(4) .
N4 Cd1 S3 173.3(4) .
N5 Cd1 S3 87.3(4) .
N6 Cd1 S3 87.3(4) .
S2 Cd1 S3 87.89(18) .
N4 Cd1 S1 91.5(3) .
N5 Cd1 S1 172.3(4) .
N6 Cd1 S1 88.7(3) .
S2 Cd1 S1 92.68(17) .
S3 Cd1 S1 86.11(17) .
N3 Cd2 N2 90.4(5) .
N3 Cd2 N1 91.4(5) .
N2 Cd2 N1 79.1(5) .
N3 Cd2 S5 92.1(4) .
N2 Cd2 S5 93.1(4) .
N1 Cd2 S5 171.5(3) .
N3 Cd2 S6 91.0(4) .
N2 Cd2 S6 172.6(4) .
N1 Cd2 S6 93.5(4) .
S5 Cd2 S6 94.11(19) .
N3 Cd2 S4 176.1(4) .
N2 Cd2 S4 92.5(4) .
N1 Cd2 S4 91.7(3) .
S5 Cd2 S4 85.14(16) .
S6 Cd2 S4 86.50(17) .
C4 S4 Cd2 94.8(6) .
C14 P2 C13 109.7(10) .
C14 P2 C11 87.7(10) .
C13 P2 C11 121.0(10) .
C14 P2 C12 133.7(11) .
C13 P2 C12 106.3(11) .
C11 P2 C12 98.0(10) .
C6 S6 Cd2 97.8(7) .
C1 S1 Cd1 105.0(7) .
C2 S2 Cd1 99.7(6) .
C5 S5 Cd2 97.9(7) .
C3 S3 Cd1 96.9(7) .
C9 P1 C7 108.4(11) .
C9 P1 C10 101.5(10) .
C7 P1 C10 103.7(10) .
C9 P1 C8 113.6(10) .
C7 P1 C8 103.1(9) .
C10 P1 C8 125.4(10) .
C1 N1 Cd2 148.3(14) .
C6 N6 Cd1 126.8(13) 1_554
C2 N2 Cd2 154.8(13) .
C5 N5 Cd1 150.8(13) 1_554
C4 N4 Cd1 144.7(13) .
C3 N3 Cd2 163.7(14) 1_556
N4 C4 S4 173.1(16) .
N2 C2 S2 169.3(17) .
N3 C3 S3 172.2(17) 1_554
N1 C1 S1 170.2(18) .
N5 C5 S5 176.1(18) 1_556
N6 C6 S6 160.6(17) 1_556
O1 C7 P1 117.1(15) .
O2 C11 P2 118.8(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.323(14) .
Cd1 N5 2.339(14) .
Cd1 N6 2.412(13) .
Cd1 S2 2.687(5) .
Cd1 S3 2.734(6) .
Cd1 S1 2.765(5) .
Cd2 N3 2.279(14) .
Cd2 N2 2.291(14) .
Cd2 N1 2.461(14) .
Cd2 S5 2.713(6) .
Cd2 S6 2.739(6) .
Cd2 S4 2.738(5) .
S4 C4 1.748(17) .
P2 C14 1.64(2) .
P2 C13 1.74(2) .
P2 C11 1.81(2) .
P2 C12 1.83(2) .
S6 C6 1.764(16) .
S1 C1 1.535(17) .
S2 C2 1.683(17) .
S5 C5 1.636(17) .
S3 C3 1.603(16) .
P1 C9 1.68(2) .
P1 C7 1.84(2) .
P1 C10 1.86(2) .
P1 C8 1.87(2) .
N1 C1 1.09(2) .
N6 C6 1.14(2) 1_554
N2 C2 1.18(2) .
N5 C5 1.21(2) 1_554
N4 C4 1.14(2) .
N3 C3 1.20(2) 1_556
C3 N3 1.20(2) 1_554
C5 N5 1.21(2) 1_556
C6 N6 1.14(2) 1_556
C7 O1 1.27(2) .
O2 C11 1.36(2) .
