Synthesis and crystal structure of new organic-based layered perovskites with 2,2'-biimidazolium cations
Tang, Zhongjia; Guan, Jun; Guloy, Arnold M.; Journal of Materials Chemistry 11 (2001) 479–; doi:10.1039/b007639m

data_7204040
_publ_section_title
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 Synthesis and crystal structure of new organic-based layered
 perovskites with 2,2'-biimidazolium cations
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              479
_journal_paper_doi               10.1039/b007639m
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C6 H8 I4 N4 Sn'
_chemical_formula_weight         762.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.180(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7238(8)
_cell_length_b                   9.5695(9)
_cell_length_c                   19.288(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1584.9(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3466
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    9.384
_exptl_crystal_density_diffrn    3.195
_exptl_crystal_F_000             1336
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00161(8)
_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_all   1.047
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_obs          0.0231
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+9.2319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0555
_refine_ls_wR_factor_obs         0.0543
_reflns_number_observed          1068
_reflns_number_total             1147
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007639m.txt
_cod_data_source_block           Biimidazolium_tin_tetraiodide
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+9.2319P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0193P)^2^+9.2319P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7204040