Small Cyclic Diammonium Cation Templated (110)-Oriented 2D Halide (X = I, Br, Cl) Perovskites with White-Light Emission
Li, Xiaotong; Guo, Peijun; Kepenekian, Mikaël; Hadar, Ido; Katan, Claudine; Even, Jacky; Stoumpos, Constantinos C.; Schaller, Richard D.; Kanatzidis, Mercouri G.; Chemistry of Materials 31 (2019) 3582–; doi:10.1021/acs.chemmater.9b01511

data_4002903
_publ_section_title
;
 Small Cyclic Diammonium Cation Templated (110)-Oriented 2D Halide (X = I,
 Br, Cl) Perovskites with White-Light Emission
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3582
_journal_paper_doi               10.1021/acs.chemmater.9b01511
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C4 H12 Br4 N2 Pb'
_chemical_formula_weight         615
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.648(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.242(4)
_cell_length_b                   22.545(13)
_cell_length_c                   9.236(5)
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      1.81
_cell_volume                     1295.5(13)
_computing_structure_refinement  JANA2006
_computing_structure_solution    JANA2006
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.84
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39345
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    25.316
_exptl_absorpt_correction_T_max  0.5919
_exptl_absorpt_correction_T_min  0.0634
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   APEX-3
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.1529
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.22
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    53
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0447
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1685
_reflns_number_total             2324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm9b01511_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4002903--4002906.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C4 H12 Br4 N2 Pb1'
_cod_database_code               4002903