Hybrid Inorganic-Organic Materials with an Optoelectronically Active Aromatic Cation: (C7H7)2SnI6 and C7H7PbI3.
Maughan, Annalise E.; Kurzman, Joshua A.; Neilson, James R.; Inorganic chemistry 54 (2015) 370–378; doi:10.1021/ic5025795

data_4341974
_publ_section_title
;
 Hybrid Inorganic-Organic Materials with an Optoelectronically Active
 Aromatic Cation: (C7H7)2SnI6 and C7H7PbI3.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              370
_journal_page_last               378
_journal_paper_doi               10.1021/ic5025795
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C14 H14 I6 Sn'
_chemical_formula_weight         1062.38
_chemical_name_common            'Tropylium tin iodide'
_chemical_name_systematic        'bis-cycloheptatrienyl lead hexaiodide'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'A -2yab'
_symmetry_space_group_name_H-M   'A 1 n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.3032(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.51196(11)
_cell_length_b                   12.54724(12)
_cell_length_c                   13.01629(11)
_cell_measurement_temperature    300
_cell_volume                     2363.39(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.413845
_diffrn_radiation_wavelength_details 'synchrotron and neutron, 11-BM , POWGEN'
_exptl_crystal_density_diffrn    2.986
_pd_proc_ls_prof_R_factor        0.0484
_pd_proc_ls_prof_wR_factor       0.0471
_refine_ls_goodness_of_fit_all   2.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_restraints     70
_refine_ls_R_Fsqd_factor         0.08962
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic5025795_si_002.cif
_cod_data_source_block           (C7H7)SnI6_An
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (68
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (57
times).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341974--4341975.cif.
;
_cod_original_cell_volume        2363.391(34)
_cod_original_sg_symbol_Hall     'A -2yac'
_cod_original_sg_symbol_H-M      A1n1
_cod_database_code               4341974