Semiconducting Perovskites (2-XC6H4C2H4NH3)2SnI4 (X = F, Cl, Br): Steric Interaction between the Organic and Inorganic Layers
Zhengtao Xu; David B. Mitzi; Christos D. Dimitrakopoulos; Karen R. Maxcy; Inorganic Chemistry 42 (2003) 2031–2039; doi:10.1021/ic0261474

data_4313404
_publ_section_title
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 Semiconducting Perovskites (2-XC6H4C2H4NH3)2SnI4 (X = F, Cl, Br): Steric
 Interaction between the Organic and Inorganic Layers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2031
_journal_page_last               2039
_journal_paper_doi               10.1021/ic0261474
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C16 H22 Cl2 I4 N2 Sn'
_chemical_formula_weight         939.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 90.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   33.781(7)
_cell_length_b                   6.1780(12)
_cell_length_c                   6.1902(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1291.9(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6473
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.980
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0017(3)
_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   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+20.8414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                1463
_reflns_number_total             1605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261474si20030214_101753_2.cif
_cod_data_source_block           ClPEA2SnI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 
;
_cod_original_cell_volume        1291.8(4)
_cod_database_code               4313404