General Synthesis Principles for Ruddlesden‒Popper Hybrid Perovskite Halides from a Dynamic Equilibrium
Oswald, Iain W. H.; Koegel, Alexandra A.; Neilson, James R.; Chemistry of Materials 30 (2018) 8606–; doi:10.1021/acs.chemmater.8b03817

data_4003403
_publ_section_title
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 General Synthesis Principles for Ruddlesden--Popper Hybrid Perovskite
 Halides from a Dynamic Equilibrium
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8606
_journal_paper_doi               10.1021/acs.chemmater.8b03817
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C14 H24 I8 N2 O2 Pb3'
_chemical_formula_weight         1889.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-06-26 # Formatted by publCIF

;
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_cell_measurement_theta_min      2.70
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
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_diffrn_reflns_limit_k_min       -66
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_T_max  0.7454
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.644
_exptl_crystal_description       Needle
_exptl_crystal_F_000             6464
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.012(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
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_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+105.9296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3015
_reflns_number_total             3476
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        6886.5(12)
_cod_database_code               4003403
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              76782
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_publcif_funding_html
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