[(CH3)3PCH2OH][CdBr3] Is a Perovskite-type Ferroelastic Compound Above Room Temperature
Zheng, Xuan; Zhou, Lin; Shi, Ping-Ping; Geng, Fu-Juan; Fu, Da-Wei; Ye, Qiong; Chem. Commun.  (2017) –; doi:10.1039/C7CC01771E

data_7120275
_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       '\w 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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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