Broadband white light emission from one-dimensional zigzag edge-sharing perovskite
Jung, Mi-Hee; New Journal of Chemistry 44 (2020) 171–180; doi:10.1039/C9NJ04758A

data_7059143
_publ_section_title
;
 Broadband white light emission from one-dimensional zigzag edge-sharing
 perovskite
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              171
_journal_page_last               180
_journal_paper_doi               10.1039/C9NJ04758A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C6 H10 Br4 N2 Pb'
_chemical_formula_weight         636.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-21 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.390(3)
_cell_length_b                   13.824(3)
_cell_length_c                   7.9270(16)
_cell_measurement_reflns_used    12884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     1308.5(5)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10730
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.482
_diffrn_reflns_theta_min         1.680
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    24.060
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.233
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_refine_diff_density_max         7.025
_refine_diff_density_min         -9.939
_refine_diff_density_rms         0.610
_refine_ls_extinction_coef       0.035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.001
_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          0.2789
_refine_ls_wR_factor_ref         0.2819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4132
_reflns_number_total             4329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04758a1.cif
_cod_data_source_block           4appbbr2_1_a_pl
_cod_depositor_comments
;Adding full bibliography for 7059143--7059144.cif.

 Adding full bibliography for 7059143--7059144.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059143
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              26405