Intercalated Organic-Inorganic Perovskites Stabilized by Fluoroaryl-Aryl Interactions
David B. Mitzi; David R. Medeiros; Patrick R. L. Malenfant; Inorganic Chemistry 41 (2002) 2134–2145; doi:10.1021/ic011190x

data_4317894
_publ_contact_author
;
D. B. Mitzi
IBM T. J. Watson Research Center
P.O. Box 218
Yorktown Heights, NY 10598
            USA
;
_publ_contact_author_email       dmitzi@us.ibm.com
_publ_contact_author_fax         '+1 (914) 945-2141'
_publ_contact_author_phone       '+1 (914) 945-4176'
_publ_section_title
;
 Intercalated Organic-Inorganic Perovskites Stabilized by Fluoroaryl-Aryl
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2134
_journal_page_last               2145
_journal_paper_doi               10.1021/ic011190x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C22 H24 N2 F6 Sn I4'
_chemical_formula_sum            'C22 H24 F6 I4 N2 Sn'
_chemical_formula_weight         1056.76
_chemical_name_common
'hexafluorobenzene-intercalated phenethylammonium tin(II) iodide '
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.136(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   40.685(4)
_cell_length_b                   6.0804(6)
_cell_length_c                   12.1633(12)
_cell_measurement_reflns_used    6714
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     3004.5(5)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART '
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Bruker Smart CCD area detector system '
_diffrn_measurement_method       'rotation around \o axis, 0.3 deg/frame '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15662
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    5.01
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_F_000             1895.13
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.32
_refine_ls_extinction_coef       403(191)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2774
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0003F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.054
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2776
_reflns_number_total             3435
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic011190x_1.cif
_cod_data_source_block           C6F6.C16H24N2SnI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 20 times.

'_symmetry_cell_setting' value 'Monoclinic'
changed to 'monoclinic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0003F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H24 N2 F6 Sn I4 '
_cod_database_code               4317894