A two-dimensional organic‒inorganic lead iodide perovskite: poly[bis(3-fluorocyclobutylammonium) [di-μ-iodido-diiodidoplumbate(VI)]]
Huang, Chao-Ran; Li, Peng-Fei; Luo, Xu-Zhong; Acta Crystallographica Section C 76 (2020) 1096–1099; doi:10.1107/S2053229620015272

data_2022285
_publ_section_title
;
 A two-dimensional organic--inorganic lead iodide perovskite:
 poly[bis(3-fluorocyclobutylammonium) [di-\m-iodido-diiodidoplumbate(VI)]]
;
_journal_coeditor_code           QF3046
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1096
_journal_page_last               1099
_journal_paper_doi               10.1107/S2053229620015272
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C4 H9 F N)2 [Pb I4]'
_chemical_formula_moiety         '2(C4 H9 F N +), I4 P4 2-'
_chemical_formula_sum            'C8 H18 F2 I4 N2 Pb'
_chemical_formula_weight         895.03
_chemical_name_common
;
Bis(3-fluorocyclobutylammonium) tetraiodidoplumbate(VI)
;
_chemical_name_systematic
;
Poly[bis(3-fluorocyclobutylammonium) [di-\m-iodido-diiodidoplumbate(VI)]]
;
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.996(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6842(5)
_cell_length_b                   8.5302(3)
_cell_length_c                   8.9518(3)
_cell_measurement_reflns_used    6193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5340
_cell_measurement_theta_min      2.4560
_cell_volume                     993.81(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.809
_diffrn_reflns_theta_min         2.855
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         6193
_exptl_absorpt_coefficient_mu    14.704
_exptl_absorpt_correction_T_max  0.119
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.991
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2537
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0435P)^2^+2.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2191
_reflns_number_total             2537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3046sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022285
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.216
_shelx_hkl_checksum              87895
_shelx_res_checksum              16932
_cod_database_fobs_code 2022285