Controlling Solvate Intermediate Growth for Phase-Pure Organic Lead Iodide Ruddlesden‒Popper (C4H9NH3)2(CH3NH3)n−1PbnI3n+1 Perovskite Thin Films
Dahlman, Clayton J.; DeCrescent, Ryan A.; Venkatesan, Naveen R.; Kennard, Rhys M.; Wu, Guang; Everest, Michael A.; Schuller, Jon A.; Chabinyc, Michael L.; Chemistry of Materials 31 (2019) 5832–; doi:10.1021/acs.chemmater.9b01952

data_4003048
_publ_section_title
;
 Controlling Solvate Intermediate Growth for Phase-Pure Organic Lead
 Iodide Ruddlesden--Popper (C4H9NH3)2(CH3NH3)n&#x2212;1PbnI3n+1 Perovskite
 Thin Films
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5832
_journal_paper_doi               10.1021/acs.chemmater.9b01952
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C4 H13 I3 N2 O Pb'
_chemical_formula_weight         693.05
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.075(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5723(2)
_cell_length_b                   25.3424(11)
_cell_length_c                   12.1782(5)
_cell_measurement_reflns_used    1443
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      3.21
_cell_volume                     1403.20(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8923
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.778
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    18.591
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.281
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.640
_refine_diff_density_min         -3.582
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0847P)^2^+28.9025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1897
_reflns_number_total             2965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b01952_si_002.cif
_cod_data_source_block           new_0m_a
_cod_database_code               4003048
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.090
_shelx_estimated_absorpt_t_max   0.457
_shelx_res_checksum              73502
_shelx_hkl_checksum              64081