Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface
Sourisseau, Sebastien; Louvain, Nicolas; Bi, Wenhua; Mercier, Nicolas; Rondeau, David; Boucher, Florent; Buzaré, Jean-Yves; Legein, Christophe; Chemistry of Materials 19 (2007) 600–; doi:10.1021/cm062380e

data_4001297
_publ_section_title
;
 Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and
 Halogen Bonding at the Organic&#x2212;Inorganic Interface
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              600
_journal_paper_doi               10.1021/cm062380e
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C4 H14 I6 N2 Pb1'
_chemical_formula_sum            'C4 H14 I6 N2 Pb'
_chemical_formula_weight         1058.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2004-05-11T22:51:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7534(10)
_cell_length_b                   8.7470(10)
_cell_length_c                   12.720(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     965.3(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14299
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    18.31
_exptl_absorpt_correction_T_max  0.5148
_exptl_absorpt_correction_T_min  0.0985
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.139
_refine_ls_extinction_coef       0.00058(12)
_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   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1954
_reflns_number_total             2814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062380esi20061005_124407.cif
_cod_data_source_block           ic2pbi4
_cod_database_code               4001297