#------------------------------------------------------------------------------
#$Date: 2017-06-15 04:10:29 +0300 (Thu, 15 Jun 2017) $
#$Revision: 197831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/02/7120275.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_7120275
loop_
_publ_author_name
'Zheng, Xuan'
'Zhou, Lin'
'Shi, Ping-Ping'
'Geng, Fu-Juan'
'Fu, Da-Wei'
'Ye, Qiong'
_publ_section_title
;
 [(CH3)3PCH2OH][CdBr3] Is a Perovskite-type Ferroelastic Compound Above
 Room Temperature
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC01771E
_journal_year                    2017
_chemical_formula_moiety         'C4 Br3 Cd O P'
_chemical_formula_sum            'C4 Br3 Cd O P'
_chemical_formula_weight         447.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-01 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.839(3)
_cell_length_b                   9.839(3)
_cell_length_c                   6.934(4)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    359(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.39
_cell_volume                     581.3(4)
_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      359(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1633
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3190
_diffrn_reflns_theta_full        24.48
_diffrn_reflns_theta_max         24.48
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    12.272
_exptl_absorpt_correction_T_max  0.086
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.918
_refine_diff_density_min         -3.486
_refine_diff_density_rms         0.726
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1798
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         211
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1247
_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          0.3093
_refine_ls_wR_factor_ref         0.3142
_reflns_number_gt                184
_reflns_number_total             210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc01771e2.cif
_cod_data_source_block           1
_cod_original_cell_volume        581.3(6)
_cod_database_code               7120275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, 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 0.0000 0.0000 0.0000 0.0596(12) Uani 1 12 d SU
Br1 Br 0.2495(7) 0.1247(3) 0.2500 0.181(6) Uani 1 4 d SU
P1 P 0.3333 0.6667 0.2500 0.080(3) Uani 1 12 d SDU
C2 C 0.5024(3) 0.6008(6) 0.2500 0.080(3) Uani 0.50 2 d SPDU
C1 C 0.3333 0.6667 -0.0404(2) 0.090(5) Uani 0.50 6 d SPDU
O1 O 0.3103(3) 0.6207(7) -0.2500 0.090(5) Uani 0.33 4 d SPDU
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'
Br Br -0.2901 2.4595 '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'
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'
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
Br1 Cd1 Br1 180.0(2) . 13
Br1 Cd1 Br1 95.69(11) . 15
Br1 Cd1 Br1 84.31(11) 13 15
Br1 Cd1 Br1 84.31(11) . 3
Br1 Cd1 Br1 95.69(11) 13 3
Br1 Cd1 Br1 180.00(10) 15 3
Br1 Cd1 Br1 84.31(11) . 14_556
Br1 Cd1 Br1 95.69(11) 13 14_556
Br1 Cd1 Br1 95.69(11) 15 14_556
Br1 Cd1 Br1 84.31(11) 3 14_556
Br1 Cd1 Br1 95.69(11) . 2_554
Br1 Cd1 Br1 84.31(11) 13 2_554
Br1 Cd1 Br1 84.31(11) 15 2_554
Br1 Cd1 Br1 95.69(11) 3 2_554
Br1 Cd1 Br1 180.0(2) 14_556 2_554
Br1 Cd1 Cd1 50.80(8) . 2
Br1 Cd1 Cd1 129.20(8) 13 2
Br1 Cd1 Cd1 129.20(8) 15 2
Br1 Cd1 Cd1 50.80(8) 3 2
Br1 Cd1 Cd1 50.80(8) 14_556 2
Br1 Cd1 Cd1 129.20(8) 2_554 2
Br1 Cd1 Cd1 129.20(8) . 2_554
Br1 Cd1 Cd1 50.80(8) 13 2_554
Br1 Cd1 Cd1 50.80(8) 15 2_554
Br1 Cd1 Cd1 129.20(8) 3 2_554
Br1 Cd1 Cd1 129.20(8) 14_556 2_554
Br1 Cd1 Cd1 50.80(8) 2_554 2_554
Cd1 Cd1 Cd1 180.0 2 2_554
Cd1 Br1 Cd1 78.39(15) . 2
C1 P1 C1 180.0 14_566 .
C1 P1 C2 90.000(1) 14_566 20
C1 P1 C2 90.000(1) . 20
C1 P1 C2 90.000(1) 14_566 3_665
C1 P1 C2 90.000(1) . 3_665
C2 P1 C2 91.6(2) 20 3_665
C1 P1 C2 90.000(1) 14_566 14_566
C1 P1 C2 90.000(1) . 14_566
C2 P1 C2 28.4(2) 20 14_566
C2 P1 C2 120.000(1) 3_665 14_566
C1 P1 C2 90.000(1) 14_566 9_565
C1 P1 C2 90.000(1) . 9_565
C2 P1 C2 120.0 20 9_565
C2 P1 C2 28.4(2) 3_665 9_565
C2 P1 C2 148.4(2) 14_566 9_565
C1 P1 C2 90.0 14_566 .
C1 P1 C2 90.0 . .
C2 P1 C2 148.4(2) 20 .
C2 P1 C2 120.000(1) 3_665 .
C2 P1 C2 120.000(1) 14_566 .
C2 P1 C2 91.6(2) 9_565 .
C1 P1 C2 90.0 14_566 7_665
C1 P1 C2 90.0 . 7_665
C2 P1 C2 120.000(1) 20 7_665
C2 P1 C2 148.4(2) 3_665 7_665
C2 P1 C2 91.6(2) 14_566 7_665
C2 P1 C2 120.000(1) 9_565 7_665
C2 P1 C2 28.4(2) . 7_665
C2 C2 P1 75.78(12) 7_665 .
O1 C1 O1 26.0(4) 14_565 .
O1 C1 O1 26.0(4) 14_565 3_665
O1 C1 O1 26.0(4) . 3_665
O1 C1 P1 164.9(2) 14_565 .
O1 C1 P1 164.9(2) . .
O1 C1 P1 164.9(2) 3_665 .
O1 O1 O1 60.000(2) 3_665 14_565
O1 O1 C1 76.98(19) 3_665 .
O1 O1 C1 76.98(19) 14_565 .
O1 O1 C1 76.98(19) 3_665 14_565
O1 O1 C1 76.98(19) 14_565 14_565
C1 O1 C1 149.8(4) . 14_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Br1 2.743(4) .
Cd1 Br1 2.743(4) 13
Cd1 Br1 2.743(4) 15
Cd1 Br1 2.743(4) 3
Cd1 Br1 2.743(4) 14_556
Cd1 Br1 2.743(4) 2_554
Cd1 Cd1 3.467(2) 2
Cd1 Cd1 3.467(2) 2_554
Br1 Cd1 2.743(4) 2
P1 C1 2.014(2) 14_566
P1 C1 2.014(2) .
P1 C2 2.066(5) 20
P1 C2 2.066(5) 3_665
P1 C2 2.066(5) 14_566
P1 C2 2.066(5) 9_565
P1 C2 2.066(5) .
P1 C2 2.066(5) 7_665
C2 C2 1.015(7) 7_665
C1 O1 1.505(2) 14_565
C1 O1 1.505(2) .
C1 O1 1.505(2) 3_665
O1 O1 0.678(10) 3_665
O1 O1 0.678(10) 14_565
O1 C1 1.505(2) 14_565
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_4
Br1 Cd1 Br1 Cd1 42.41(15) 13 2
Br1 Cd1 Br1 Cd1 -137.59(5) 15 2
Br1 Cd1 Br1 Cd1 42.41(5) 3 2
Br1 Cd1 Br1 Cd1 -42.41(5) 14_556 2
Br1 Cd1 Br1 Cd1 137.59(5) 2_554 2
Cd1 Cd1 Br1 Cd1 180.0 2_554 2
C1 P1 C2 C2 90.0 14_566 7_665
C1 P1 C2 C2 -90.0 . 7_665
C2 P1 C2 C2 0.0 20 7_665
C2 P1 C2 C2 180.0 3_665 7_665
C2 P1 C2 C2 0.0 14_566 7_665
C2 P1 C2 C2 180.0 9_565 7_665
C1 P1 C1 O1 137(100) 14_566 14_565
C2 P1 C1 O1 45.78(12) 20 14_565
C2 P1 C1 O1 -45.77(12) 3_665 14_565
C2 P1 C1 O1 74.23(12) 14_566 14_565
C2 P1 C1 O1 -74.22(12) 9_565 14_565
C2 P1 C1 O1 -165.77(12) . 14_565
C2 P1 C1 O1 165.78(12) 7_665 14_565
C1 P1 C1 O1 17(89) 14_566 .
C2 P1 C1 O1 -74.22(12) 20 .
C2 P1 C1 O1 -165.77(12) 3_665 .
C2 P1 C1 O1 -45.77(12) 14_566 .
C2 P1 C1 O1 165.78(12) 9_565 .
C2 P1 C1 O1 74.23(12) . .
C2 P1 C1 O1 45.78(12) 7_665 .
C1 P1 C1 O1 -103(89) 14_566 3_665
C2 P1 C1 O1 165.78(12) 20 3_665
C2 P1 C1 O1 74.23(12) 3_665 3_665
C2 P1 C1 O1 -165.77(12) 14_566 3_665
C2 P1 C1 O1 45.78(12) 9_565 3_665
C2 P1 C1 O1 -45.77(12) . 3_665
C2 P1 C1 O1 -74.22(12) 7_665 3_665
O1 C1 O1 O1 61.75(5) 14_565 3_665
P1 C1 O1 O1 -149.12(2) . 3_665
O1 C1 O1 O1 -61.75(5) 3_665 14_565
P1 C1 O1 O1 149.12(3) . 14_565
O1 C1 O1 C1 30.88(2) 14_565 14_565
O1 C1 O1 C1 -30.88(3) 3_665 14_565
