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_2107267
_publ_section_title
;
 Structural diversity in hybrid organic--inorganic lead iodide materials
;
_journal_coeditor_code           PS5046
_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            'C5.6 H7.2 Cl0.8 I1.6 N0.8 Pb0.4'
_chemical_formula_weight         400.00
_chemical_name_common            '4-chlorobenzylammonium lead iodide'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.502(3)
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   8.5992(3)
_cell_length_b                   8.9125(3)
_cell_length_c                   15.8039(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1205.64(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_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  0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5488
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.191
_diffrn_reflns_theta_min         3.300
_exptl_absorpt_coefficient_mu    12.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62460
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.755
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.862
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.114(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0099P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                3773
_reflns_number_total             4219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ps5046sup1.cif
_cod_data_source_block           shelx2
_cod_original_formula_sum        'C5.60 H7.20 Cl0.80 I1.60 N0.80 Pb0.40'
_cod_database_code               2107267
_shelx_hkl_checksum              90307
_shelx_res_checksum              18773
_shelxl_version_number           201.4
_cod_database_fobs_code 2107267