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_7031553
_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         'Pb I4, C5 H16 N2'
_chemical_formula_sum            'C5 H16 I4 N2 Pb'
_chemical_formula_weight         818.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4679(6)
_cell_length_b                   8.6405(3)
_cell_length_c                   20.7717(8)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6010
_cell_measurement_theta_min      3.2330
_cell_volume                     3314.6(2)
_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)
;
_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'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9114
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    17.601
_exptl_absorpt_correction_T_max  0.3333
_exptl_absorpt_correction_T_min  0.1267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.00174(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2752
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01181c2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7031553--7031555.cif.'
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7031553