Methylhydrazinium Lead Bromide: Noncentrosymmetric Three-Dimensional Perovskite with Exceptionally Large Framework Distortion and Green Photoluminescence
Ma̧czka, Mirosl̷aw; Ptak, Maciej; Ga̧gor, Anna; Stefańska, Dagmara; Zarȩba, Jan K.; Sieradzki, Adam; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b05273

data_4003471
_publ_section_title
;
 Methylhydrazinium Lead Bromide: Noncentrosymmetric Three-Dimensional
 Perovskite with Exceptionally Large Framework Distortion and Green
 Photoluminescence
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b05273
_journal_year                    2020
_chemical_formula_sum            'C H7 Br3 N2 Pb'
_chemical_formula_weight         494.01
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.0354(4)
_cell_length_b                   6.0354(4)
_cell_length_c                   6.0354(4)
_cell_measurement_reflns_used    407
_cell_measurement_temperature    430.01(10)
_cell_measurement_theta_max      22.1610
_cell_measurement_theta_min      3.3470
_cell_volume                     219.85(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      430.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_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       -5
_diffrn_reflns_number            873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.638
_diffrn_reflns_theta_max         25.638
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    32.730
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.731
_exptl_crystal_description       plate
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         68
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                67
_reflns_number_total             68
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b05273_si_002.cif
_cod_data_source_block           pm3m
_cod_original_cell_volume        219.85(4)
_cod_database_code               4003471
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.396
_oxdiff_exptl_absorpt_empirical_full_max 1.732
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              22269
_shelx_hkl_checksum              17956