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_4317895
_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 H20 N2 F10 Sn I4'
_chemical_formula_sum            'C22 H20 F10 I4 N2 Sn'
_chemical_formula_weight         1128.73
_chemical_name_common
'benzene-intercalated pentafluorophenethylammonium 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                 94.021(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   41.089(12)
_cell_length_b                   6.1342(17)
_cell_length_c                   12.245(3)
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     3078.7(15)
_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  0.024
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_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            15443
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    4.92
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_F_000             2023.40
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.62
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.59
_refine_ls_extinction_coef       321(198)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3038
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          0.041
_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         0.053
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3038
_reflns_number_total             3532
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic011190x_2.cif
_cod_data_source_block           C6H6.C16H14F10N2SnI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 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 H20 N2 F10 Sn I4 '
_cod_database_code               4317895