New Organic‒Inorganic Perovskite Materials with Different Optical Properties Modulated by Different Inorganic Sheets
Li, Yinyan; Zheng, Guoli; Lin, Cuikun; Lin, Jun; Crystal Growth & Design 8 (2008) 1990–; doi:10.1021/cg800047p

data_4503565
_publ_section_title
;
 New Organic--Inorganic Perovskite Materials with Different Optical
 Properties Modulated by Different Inorganic Sheets
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1990
_journal_paper_doi               10.1021/cg800047p
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C6 H9 Br4 N3 O0 Pb'
_chemical_formula_weight         649.99
_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'
_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                 101.831(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.416(2)
_cell_length_b                   9.0828(11)
_cell_length_c                   18.674(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2725.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1446
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7262
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    24.082
_exptl_crystal_density_diffrn    3.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_refine_diff_density_max         5.063
_refine_diff_density_min         -6.059
_refine_diff_density_rms         0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2187
_reflns_number_total             2694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800047p-file003.cif
_cod_data_source_block           1
_cod_original_cell_volume        2725.1(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503565