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_4003402
_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            'C17 H54 I14 N5 Pb4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C -2yc'
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_audit_update_record
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2018-06-26 # Formatted by publCIF

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_cell_measurement_theta_min      2.34
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_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
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_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0584
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_diffrn_reflns_limit_h_min       -55
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             2522
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.470(18)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0711P)^2^+7.1254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6479
_reflns_number_total             9089
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        3054.66(18)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4003402
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.532
_shelx_res_checksum              98584
_shelx_hkl_checksum              40339
_publcif_funding_html
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