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#$Date: 2019-06-22 02:55:28 +0300 (Sat, 22 Jun 2019) $
#$Revision: 216478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/37/7123701.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_7123701
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 H10 Cd F N3 P S3'
_chemical_formula_weight         394.73
_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
;
2019-03-23 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                   10.3487(4)
_cell_length_b                   13.2129(4)
_cell_length_c                   10.7451(4)
_cell_measurement_reflns_used    1675
_cell_measurement_temperature    333
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.48
_cell_volume                     1469.25(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.321
_diffrn_reflns_theta_min         2.500
_exptl_absorpt_coefficient_mu    2.010
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_refine_diff_density_max         3.201
_refine_diff_density_min         -4.314
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.889
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3843
_refine_ls_wR_factor_ref         0.4099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1675
_reflns_number_total             2150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03857d2.cif
_cod_data_source_block           new_CCDC1
_cod_database_code               7123701
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.21730(2) 0.57735(3) 0.06104(12) Uani 1 2 d S TU P . .
S2 S 0.2500 0.04566(10) 0.72004(13) 0.0920(5) Uani 1 2 d S TU P . .
S1 S 0.05691(14) 0.12575(10) 0.44513(10) 0.0949(3) Uani 1 1 d . U . . .
N1 N 0.2500 0.3558(3) 0.4501(4) 0.0761(9) Uani 1 2 d S TU P . .
N2 N 0.0903(5) 0.2911(3) 0.7103(5) 0.1001(9) Uani 1 1 d . U . . .
P1 P 0.2500 0.62978(9) 0.67348(10) 0.06104(12) Uani 1 2 d DS TU P B .
C5 C 0.2500 0.3976(3) 0.3531(4) 0.0640(10) Uani 1 2 d S TU P . .
C4 C 0.0819(4) 0.3239(3) 0.8106(4) 0.0729(8) Uani 1 1 d . U . . .
C1 C 0.1091(5) 0.5688(5) 0.6284(4) 0.1037(9) Uani 1 1 d D U . . .
H1A H 0.0969 0.5056 0.6727 0.124 Uiso 1 1 calc R U . A 1
H1B H 0.0337 0.6114 0.6393 0.124 Uiso 1 1 calc R U . A 1
C3 C 0.2500 0.7647(5) 0.6752(9) 0.1087(19) Uani 1 2 d S TU P . .
H3A H 0.2500 0.7896 0.5913 0.163 Uiso 1 2 calc R U P B .
H3B H 0.1743 0.7885 0.7177 0.163 Uiso 0.5 1 calc R U P . .
H3C H 0.3257 0.7885 0.7177 0.163 Uiso 0.5 1 calc R U P . .
C2 C 0.2500 0.6062(7) 0.8286(5) 0.1193(17) Uani 1 2 d S TU P . .
H2A H 0.3249 0.6366 0.8659 0.179 Uiso 0.5 1 calc R U P B .
H2B H 0.1734 0.6342 0.8654 0.179 Uiso 0.5 1 calc R U P . .
H2C H 0.2518 0.5344 0.8424 0.179 Uiso 1 2 calc R U P . .
F1 F 0.1377(10) 0.5530(8) 0.5026(6) 0.127(2) Uani 0.25 1 d D U P B 1
F1' F 0.1006(8) 0.6064(8) 0.5071(6) 0.121(2) Uani 0.25 1 d D U P B 2
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'
F F 0.0171 0.0103 '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 Cd1 N2 91.78(13) . 7_655
N1 Cd1 N2 91.78(13) . .
N2 Cd1 N2 87.4(3) 7_655 .
N1 Cd1 S1 92.48(8) . .
N2 Cd1 S1 174.61(13) 7_655 .
N2 Cd1 S1 89.18(13) . .
N1 Cd1 S1 92.48(8) . 7_655
N2 Cd1 S1 89.18(13) 7_655 7_655
N2 Cd1 S1 174.61(13) . 7_655
S1 Cd1 S1 93.92(6) . 7_655
N1 Cd1 S2 177.29(12) . .
N2 Cd1 S2 90.18(11) 7_655 .
N2 Cd1 S2 90.18(11) . .
S1 Cd1 S2 85.67(3) . .
S1 Cd1 S2 85.67(3) 7_655 .
C5 S2 Cd1 96.39(16) 2 .
C4 S1 Cd1 99.55(15) 8_565 .
C5 N1 Cd1 154.7(4) . .
C4 N2 Cd1 139.1(4) . .
C2 P1 C1 100.9(2) . .
C2 P1 C1 100.9(2) . 7_655
C1 P1 C1 114.4(4) . 7_655
C2 P1 C3 100.0(4) . .
C1 P1 C3 117.9(2) . .
C1 P1 C3 117.9(2) 7_655 .
N1 C5 S2 179.7(4) . 2_554
N2 C4 S1 174.3(4) . 8_566
F1 C1 P1 99.3(5) . .
F1' C1 P1 98.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.284(4) .
Cd1 N2 2.393(5) 7_655
Cd1 N2 2.393(5) .
Cd1 S1 2.7340(13) .
Cd1 S1 2.7340(13) 7_655
Cd1 S2 2.7375(13) .
S2 C5 1.615(5) 2
S1 C4 1.612(4) 8_565
N1 C5 1.180(6) .
N2 C4 1.164(7) .
P1 C2 1.696(6) .
P1 C1 1.735(5) .
P1 C1 1.735(5) 7_655
P1 C3 1.782(7) .
C5 S2 1.615(5) 2_554
C4 S1 1.612(4) 8_566
C1 F1 1.400(8) .
C1 F1' 1.398(8) .
