Photoluminescent-dielectric duple switch in a perovskite-type high-temperature phase transition compound: [(CH3)3PCH2OCH3][PbBr3]
Geng, Fu-Juan; Wu, De-Hong; Zhou, Lin; Shi, Ping-Ping; Li, Peng-fei; Gao, Jixing; Zheng, Xuan; Fu, Da-Wei; Ye, Qiong; Dalton Trans.  (2017) –; doi:10.1039/C7DT01780D

data_7043455
_publ_section_title
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 Photoluminescent-dielectric duple switch in a perovskite-type
 high-temperature phase transition compound: [(CH3)3PCH2OCH3][PbBr3]
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01780D
_journal_year                    2017
_chemical_formula_moiety         '(C5 O P), Br3 Pb1'
_chemical_formula_sum            'C5 Br3 O P Pb'
_chemical_formula_weight         553.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0340(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.27(3)
_cell_length_b                   17.79(5)
_cell_length_c                   7.95(2)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    418(2)
_cell_measurement_theta_max      27.3891
_cell_measurement_theta_min      2.2891
_cell_volume                     1452(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc.,2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc.,2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc.,2008)'
_computing_molecular_graphics    'SHELXL-V (Sheldrick, 2014)'
_computing_publication_material  Solid
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      418(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.927
_diffrn_reflns_theta_max         27.3891
_diffrn_reflns_theta_min         2.2891
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    19.939
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4006
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         5.141
_refine_diff_density_min         -3.978
_refine_diff_density_rms         0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.713
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1285
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.849
_refine_ls_R_factor_all          0.3454
_refine_ls_R_factor_gt           0.2261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5483
_refine_ls_wR_factor_ref         0.5998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                530
_reflns_number_total             1285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01780d2.cif
_cod_data_source_block           2C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043455
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6299