Identifying the Molecular Structures of Intermediates for Optimizing the Fabrication of High-Quality Perovskite Films.
Cao, Jing; Jing, Xiaojing; Yan, Juanzhu; Hu, Chengyi; Chen, Ruihao; Yin, Jun; Li, Jing; Zheng, Nanfeng; Journal of the American Chemical Society 138 (2016) 9919–9926; doi:10.1021/jacs.6b04924

data_4130581
_publ_section_title
;
 Identifying the Molecular Structures of Intermediates for Optimizing the
 Fabrication of High-Quality Perovskite Films.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9919
_journal_page_last               9926
_journal_paper_doi               10.1021/jacs.6b04924
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '0.5(C4 H12 I4 O4 Pb2 S2)'
_chemical_formula_sum            'C2 H6 I2 O2 Pb S'
_chemical_formula_weight         555.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
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_cell_length_c                   4.5144(6)
_cell_measurement_reflns_used    722
_cell_measurement_temperature    99.97(11)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
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  1 omega  -83.00    6.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -12.5867  -38.0000  -60.0000 89

  2 omega  -35.00   63.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -12.5867   19.0000  120.0000 98
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0327274000
_diffrn_orient_matrix_UB_12      0.0144616000
_diffrn_orient_matrix_UB_13      0.0818428000
_diffrn_orient_matrix_UB_21      0.0193117000
_diffrn_orient_matrix_UB_22      0.0133836000
_diffrn_orient_matrix_UB_23      -0.1337488000
_diffrn_orient_matrix_UB_31      -0.0120449000
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    4.122
_exptl_crystal_description
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_exptl_crystal_F_000             952
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_refine_ls_number_reflns         1155
_refine_ls_number_restraints     12
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_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0238P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                765
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_cod_data_source_block           jxj-1-150823-pbi2.dmso-2
_cod_database_code               4130581
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
4.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              98873
_shelx_hkl_checksum              10220
_olex2_submission_special_instructions 'No special instructions were received'