#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:33:16 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349739.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_4349739
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         'C7 Cd N3 O P S3'
_chemical_formula_sum            'C7 Cd N3 O P S3'
_chemical_formula_weight         381.66
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.411(2)
_cell_length_b                   13.112(3)
_cell_length_c                   10.711(2)
_cell_measurement_reflns_used    1596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.11
_cell_volume                     1462.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9672
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0118(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0436
_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)+(0.0590P)²+2.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1596
_reflns_number_total             1760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00300e2.cif
_cod_data_source_block           RT
_cod_original_cell_volume        1462.2(5)
_cod_database_code               4349739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z'
'x, -y-1/2, 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 0.0842(4) 0.6752(4) -0.1871(4) 0.0515(10) Uani 1 1 d . . .
C2 C 0.2500 0.6044(4) 0.3588(5) 0.0479(14) Uani 1 2 d S . .
C5 C 0.2500 0.2332(7) 0.6865(16) 0.119(5) Uani 1 2 d S A .
Cd1 Cd 0.2500 0.71483(3) 0.08103(4) 0.0460(2) Uani 1 2 d S . .
N1 N 0.0937(6) 0.7919(4) 0.2126(4) 0.0799(15) Uani 1 1 d . . .
N2 N 0.2500 0.8543(4) -0.0468(5) 0.0618(15) Uani 1 2 d S . .
P1 P 0.2500 0.36476(13) 0.6537(2) 0.0596(5) Uani 1 2 d SD . .
S1 S 0.06082(16) 0.62225(13) -0.05169(13) 0.0774(5) Uani 1 1 d . . .
S2 S 0.2500 0.54412(13) 0.22501(16) 0.0790(7) Uani 1 2 d S . .
O1 O 0.2500 0.3927(17) 0.877(2) 0.280(12) Uani 1 2 d S . .
C3 C 0.168(3) 0.426(2) 0.783(2) 0.185(13) Uani 0.50 1 d PD . .
C4A C 0.103(2) 0.424(2) 0.615(4) 0.155(14) Uani 0.51 1 d PD A 1
C4B C 0.120(2) 0.390(2) 0.548(3) 0.169(18) Uani 0.49 1 d PD A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.048(2) 0.055(2) 0.052(2) -0.004(2) -0.0019(19) -0.008(2)
C2 0.075(4) 0.033(3) 0.036(3) 0.007(2) 0.000 0.000
C5 0.092(7) 0.051(5) 0.214(16) 0.025(7) 0.000 0.000
Cd1 0.0627(3) 0.0465(3) 0.0286(3) 0.00019(15) 0.000 0.000
N1 0.112(4) 0.083(3) 0.045(2) -0.017(2) 0.021(3) -0.002(3)
N2 0.101(5) 0.047(3) 0.038(3) -0.003(2) 0.000 0.000
P1 0.0588(10) 0.0438(9) 0.0764(12) 0.0041(8) 0.000 0.000
S1 0.0864(10) 0.0967(11) 0.0490(7) 0.0164(7) -0.0052(6) -0.0364(8)
S2 0.158(2) 0.0399(8) 0.0391(8) -0.0040(6) 0.000 0.000
O1 0.41(4) 0.214(18) 0.219(18) -0.093(18) 0.000 0.000
C3 0.22(3) 0.19(3) 0.14(2) -0.09(2) 0.031(19) -0.03(2)
C4A 0.086(13) 0.105(14) 0.27(4) 0.014(18) -0.038(17) 0.049(11)
C4B 0.083(13) 0.15(2) 0.28(4) 0.14(3) -0.031(18) -0.021(14)
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
_geom_angle_site_symmetry_3
N1 C1 S1 174.8(5) 8_575 .
N2 C2 S2 179.3(5) 2_565 .
N2 Cd1 N1 90.87(16) . .
N2 Cd1 N1 90.87(16) . 7_655
N1 Cd1 N1 86.4(3) . 7_655
N2 Cd1 S1 92.53(10) . 7_655
N1 Cd1 S1 175.22(14) . 7_655
N1 Cd1 S1 90.22(15) 7_655 7_655
N2 Cd1 S1 92.53(10) . .
N1 Cd1 S1 90.22(15) . .
N1 Cd1 S1 175.22(14) 7_655 .
S1 Cd1 S1 92.99(8) 7_655 .
N2 Cd1 S2 177.74(14) . .
N1 Cd1 S2 90.78(12) . .
N1 Cd1 S2 90.78(12) 7_655 .
S1 Cd1 S2 85.92(4) 7_655 .
S1 Cd1 S2 85.92(4) . .
C1 N1 Cd1 139.8(5) 8_576 .
C2 N2 Cd1 155.0(5) 2_564 .
C5 P1 C4A 118.7(12) . 7_655
C5 P1 C4A 118.7(12) . .
C4A P1 C4A 120(2) 7_655 .
C5 P1 C4B 107.9(9) . .
C4A P1 C4B 114.8(11) 7_655 .
C4A P1 C4B 28.0(18) . .
C5 P1 C4B 107.9(9) . 7_655
C4A P1 C4B 28.0(18) 7_655 7_655
C4A P1 C4B 114.8(11) . 7_655
C4B P1 C4B 98(2) . 7_655
C5 P1 C3 106.4(13) . .
C4A P1 C3 113.1(15) 7_655 .
C4A P1 C3 65.0(16) . .
C4B P1 C3 92.6(17) . .
C4B P1 C3 138.9(15) 7_655 .
C5 P1 C3 106.4(13) . 7_655
C4A P1 C3 65.0(16) 7_655 7_655
C4A P1 C3 113.1(15) . 7_655
C4B P1 C3 138.9(15) . 7_655
C4B P1 C3 92.6(17) 7_655 7_655
C3 P1 C3 56(2) . 7_655
C1 S1 Cd1 99.63(16) . .
C2 S2 Cd1 95.7(2) . .
C3 O1 C3 76(3) . 7_655
O1 C3 C3 52.2(14) . 7_655
O1 C3 P1 97(2) . .
C3 C3 P1 61.9(11) 7_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.162(6) 8_575
C1 S1 1.626(5) .
C2 N2 1.147(8) 2_565
C2 S2 1.636(6) .
C5 P1 1.761(9) .
Cd1 N2 2.284(6) .
Cd1 N1 2.377(5) .
Cd1 N1 2.377(5) 7_655
Cd1 S1 2.7154(15) 7_655
Cd1 S1 2.7154(15) .
Cd1 S2 2.7183(18) .
N1 C1 1.162(6) 8_576
N2 C2 1.147(8) 2_564
P1 C4A 1.770(15) 7_655
P1 C4A 1.770(15) .
P1 C4B 1.795(17) .
P1 C4B 1.795(17) 7_655
P1 C3 1.813(16) .
P1 C3 1.813(16) 7_655
O1 C3 1.39(3) .
O1 C3 1.39(3) 7_655
C3 C3 1.71(6) 7_655
