#------------------------------------------------------------------------------
#$Date: 2019-06-22 02:55:28 +0300 (Sat, 22 Jun 2019) $
#$Revision: 216478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/36/7123699.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_7123699
loop_
_publ_author_name
'Cao, Ying-jie'
'Zhou, Lin'
'Shi, Ping-Ping'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 H/F substituted perovskite compounds with above-room-temperature
 ferroelasticity: [(CH3)4P][Cd(SCN)3] and [(CH3)3PCH2F][Cd(SCN)3]
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03857D
_journal_year                    2019
_chemical_formula_sum            'C7 H12 Cd N3 P S3'
_chemical_formula_weight         377.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-25 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2216(5)
_cell_length_b                   13.3718(7)
_cell_length_c                   10.6974(5)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    337.95(10)
_cell_measurement_theta_max      29.0530
_cell_measurement_theta_min      3.5750
_cell_volume                     1462.13(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      337.95(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.620
_diffrn_reflns_theta_min         2.438
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.006
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             744
_refine_diff_density_max         2.859
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1731P)²+3.6061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1528
_reflns_number_total             1962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03857d2.cif
_cod_data_source_block           new
_cod_database_code               7123699
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C2 C 0.0808(7) 0.1778(6) 0.3178(7) 0.0657(17) Uani 1 1 d . . .
C3 C 0.2500 0.9173(10) 0.3288(16) 0.0912(10) Uani 1 2 d S T P
H3A H 0.2500 0.9891 0.3302 0.137 Uiso 1 2 calc R U P
H3B H 0.1733 0.8928 0.3706 0.137 Uiso 0.5 1 calc R U P
H3C H 0.3267 0.8928 0.3706 0.137 Uiso 0.5 1 calc R U P
N2 N 0.0906(13) 0.2110(6) 0.2175(8) 0.103(3) Uani 1 1 d . . .
C1 C 0.2500 0.3961(8) 0.3624(9) 0.061(2) Uani 1 2 d S T P
N1 N 0.2500 0.1432(7) -0.0418(9) 0.077(3) Uani 1 2 d S T P
S2 S 0.0535(3) 0.3718(2) -0.0468(2) 0.0987(10) Uani 1 1 d . . .
Cd1 Cd 0.2500 0.28435(6) 0.08408(6) 0.0609(4) Uani 1 2 d S T P
P1 P 0.2500 0.8734(3) 0.1653(5) 0.0912(10) Uani 1 2 d S T P
S1 S 0.2500 0.4552(2) 0.2292(3) 0.0870(11) Uani 1 2 d S T P
C4 C 0.2500 0.7472(10) 0.1945(18) 0.0912(10) Uani 1 2 d S T P
H4A H 0.3333 0.7278 0.2282 0.137 Uiso 0.5 1 calc R U P
H4B H 0.1824 0.7316 0.2536 0.137 Uiso 0.5 1 calc R U P
H4C H 0.2343 0.7115 0.1181 0.137 Uiso 0.5 1 calc R U P
C5 C 0.1041(10) 0.9258(8) 0.1022(11) 0.0912(10) Uani 1 1 d . . .
H5A H 0.1159 0.9963 0.0900 0.137 Uiso 1 1 calc R U .
H5B H 0.0849 0.8946 0.0235 0.137 Uiso 1 1 calc R U .
H5C H 0.0330 0.9146 0.1590 0.137 Uiso 1 1 calc R U .
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'
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
N2 C2 S2 174.5(9) . 8_566
C2 N2 Cd1 140.2(10) . .
N1 C1 S1 178.2(9) 2 .
C1 N1 Cd1 152.7(8) 2_554 .
C2 S2 Cd1 99.1(3) 8_565 .
N1 Cd1 N2 90.7(3) . 7_655
N1 Cd1 N2 90.7(3) . .
N2 Cd1 N2 86.5(6) 7_655 .
N1 Cd1 S2 92.92(17) . .
N2 Cd1 S2 174.1(3) 7_655 .
N2 Cd1 S2 88.9(3) . .
N1 Cd1 S2 92.92(17) . 7_655
N2 Cd1 S2 88.9(3) 7_655 7_655
N2 Cd1 S2 174.1(3) . 7_655
S2 Cd1 S2 95.51(15) . 7_655
N1 Cd1 S1 178.7(2) . .
N2 Cd1 S1 90.2(2) 7_655 .
N2 Cd1 S1 90.2(2) . .
S2 Cd1 S1 86.20(7) . .
S2 Cd1 S1 86.20(7) 7_655 .
C4 P1 C5 117.1(4) . .
C4 P1 C5 117.1(4) . 7_655
C5 P1 C5 113.8(7) . 7_655
C4 P1 C3 98.1(8) . .
C5 P1 C3 103.6(4) . .
C5 P1 C3 103.6(4) 7_655 .
C1 S1 Cd1 95.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N2 1.165(11) .
C2 S2 1.617(8) 8_566
C3 P1 1.844(17) .
N2 Cd1 2.378(9) .
C1 N1 1.152(14) 2
C1 S1 1.629(10) .
N1 C1 1.152(14) 2_554
N1 Cd1 2.319(10) .
S2 C2 1.617(8) 8_565
S2 Cd1 2.713(3) .
Cd1 N2 2.378(9) 7_655
Cd1 S2 2.713(3) 7_655
Cd1 S1 2.762(3) .
P1 C4 1.717(14) .
P1 C5 1.780(10) .
P1 C5 1.780(10) 7_655
