Hydrogen bonds and steric effects induced structural modulation of three layered iodoplumbate hybrids from nonperovskite to perovskite structure.
Yu, Tanlai; Zhang, Lin; Shen, Junju; Fu, Yangbo; Fu, Yunlong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13115–; doi:10.1039/c4dt01181c

data_7031554
_publ_section_title
;
 Hydrogen bonds and steric effects induced structural modulation of three
 layered iodoplumbate hybrids from nonperovskite to perovskite structure.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13115
_journal_paper_doi               10.1039/c4dt01181c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Pb5 I18, 4(C7 H20 N2)'
_chemical_formula_sum            'C28 H80 I18 N8 Pb5'
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; 
 ? 
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_cell_angle_gamma                78.755(4)
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_cell_length_a                   8.7958(3)
_cell_length_b                   12.3844(6)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_theta_full        26.00
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_exptl_absorpt_coefficient_mu    17.501
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_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.479
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
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_refine_ls_number_reflns         7821
_refine_ls_number_restraints     129
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_refine_ls_R_factor_all          0.0562
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                6037
_reflns_number_total             7821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01181c2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7031553--7031555.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031554