Ruddlesden‒Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors
Stoumpos, Constantinos C.; Cao, Duyen H.; Clark, Daniel J.; Young, Joshua; Rondinelli, James M.; Jang, Joon I.; Hupp, Joseph T.; Kanatzidis, Mercouri G.; Chemistry of Materials 28 (2016) 2852–; doi:10.1021/acs.chemmater.6b00847

data_4003235
_publ_section_title
;
 Ruddlesden--Popper Hybrid Lead Iodide Perovskite 2D Homologous
 Semiconductors
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2852
_journal_paper_doi               10.1021/acs.chemmater.6b00847
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         2(C4H9NH3),2(CH3NH3),Pb3I10
_chemical_formula_sum            'C10 H36 I10 N4 Pb3'
_chemical_formula_weight         2103.00
_chemical_name_common            'Butylammonium Methylammonium Lead Iodide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'C -2ac 2'
_space_group_name_H-M_alt        'C 2 e b'
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_H-M   'C 2 e b'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9275(6)
_cell_length_b                   51.959(4)
_cell_length_c                   8.8777(6)
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      1.57
_cell_volume                     4118.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.568
_exptl_absorpt_coefficient_mu    19.739
_exptl_absorpt_correction_T_max  0.1679
_exptl_absorpt_correction_T_min  0.0315
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    3.392
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.052
_refine_diff_density_max         3.289
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     84
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0781
_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^)+(0.0916P)^2^+15.8934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2262
_reflns_number_total             3633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b00847_si_002.cif
_cod_data_source_block           BA2MA2Pb3I10_C2cb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Orthorhombic' was
changed to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'C -2bc 2'
_cod_original_sg_symbol_H-M      'C 2 c b'
_cod_database_code               4003235
_shelxl_version_number           2013-4
_shelx_res_checksum              64233
_shelx_hkl_checksum              78517