Structural diversity in hybrid organic‒inorganic lead iodide materials
Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.; Acta Crystallographica Section B 71 (2015) 668–678; doi:10.1107/S2052520615019885

data_2107269
_publ_section_title
;
 Structural diversity in hybrid organic--inorganic lead iodide materials
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              668
_journal_page_last               678
_journal_paper_doi               10.1107/S2052520615019885
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'C7.47 H11.73 I3.2 N1.07 O1.07 Pb1.07 S1.07'
_chemical_formula_weight         794.79
_chemical_name_common            '1,2-bis(4-pyridyl)ethane lead iodide'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            15
_cell_length_a                   8.05190(10)
_cell_length_b                   23.4398(3)
_cell_length_c                   32.8901(5)
_cell_measurement_temperature    150(2)
_cell_volume                     6207.51(15)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.465
_diffrn_reflns_theta_min         3.310
_exptl_absorpt_coefficient_mu    16.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.189
_exptl_crystal_description       needle
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                5859
_reflns_number_total             7106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ps5046sup1.cif
_cod_data_source_block           shelx4
_cod_original_formula_sum        'C7.47 H11.73 I3.20 N1.07 O1.07 Pb1.07 S1.07'
_cod_database_code               2107269
_shelx_hkl_checksum              10395
_shelx_res_checksum              70630
_shelxl_version_number           201.4
_cod_database_fobs_code 2107269