Inorganic-organic hybrid compounds based on face-sharing octahedral [PbI(3)](∞) chains: self-assemblies, crystal structures, and ferroelectric, photoluminescence properties.
Duan, Hai-Bao; Zhao, Hai-Rong; Ren, Xiao-Ming; Zhou, Hong; Tian, Zheng-Fang; Jin, Wan-Qin; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1672–1683; doi:10.1039/c0dt00875c

data_7014463
_publ_section_title
;
 Inorganic-organic hybrid compounds based on face-sharing octahedral
 [PbI(3)](\\infty ) chains: self-assemblies, crystal structures, and
 ferroelectric, photoluminescence properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1672
_journal_page_last               1683
_journal_paper_doi               10.1039/c0dt00875c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C13 H13 I3 N2 Pb'
_chemical_formula_weight         785.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   13.819(10)
_cell_length_b                   16.772(12)
_cell_length_c                   7.911(6)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9400
_cell_measurement_theta_min      2.8531
_cell_volume                     1834(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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  0.3320
_diffrn_reflns_av_sigmaI/netI    0.2169
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    14.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-red
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         7.298
_refine_diff_density_min         -6.711
_refine_diff_density_rms         1.004
_refine_ls_extinction_coef       0.011(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   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.2238
_refine_ls_R_factor_gt           0.1998
_refine_ls_shift/su_max          0.441
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.4500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5484
_refine_ls_wR_factor_ref         0.5764
_reflns_number_gt                2076
_reflns_number_total             3228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00875C.TXT
_cod_data_source_block           pch3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014463