Controllable growth of bulk cubic-phase CH3NH3PbI3single crystal with exciting room-temperature stability
Luan, Mengyu; Song, Junling; Wei, Xiangfeng; Chen, Fang; Liu, Jiehua; CrystEngComm 18 (2016) 5257–; doi:10.1039/C6CE00375C

data_7225287
_publ_section_title
;
 Controllable growth of bulk cubic-phase CH3NH3PbI3single crystal with
 exciting room-temperature stability
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5257
_journal_paper_doi               10.1039/C6CE00375C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C H6 I3 N Pb'
_chemical_formula_weight         619.97
_chemical_name_systematic        CH3NH3PbI3
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.2723(12)
_cell_length_b                   6.2723(12)
_cell_length_c                   6.2723(12)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      3.25
_cell_volume                     246.76(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.4'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '\w scans'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1269
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    26.392
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.0800
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         76
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0000P)^2^+11.8051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                75
_reflns_number_total             76
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00375c2.cif
_cod_data_source_block           CH3NH3PbI3
_cod_depositor_comments          'Adding full bibliography for 7225287.cif.'
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7225287