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_2107270
_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            'C18 H26 I6 N4 O2 Pb2'
_chemical_formula_weight         1506.20
_chemical_name_common            '1,2-Bis(4-pyridyl)ethane lead iodide'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.798(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8465(4)
_cell_length_b                   17.6887(6)
_cell_length_c                   8.1762(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1693.16(10)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.833
_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  0.0495
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.336
_diffrn_reflns_theta_min         3.415
_exptl_absorpt_coefficient_mu    15.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62636
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.474
_refine_diff_density_min         -2.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3069
_reflns_number_total             3869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_depositor_comments
;

2017-08-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H52 I12 N8 O4 Pb4'
_cod_original_formula_weight         3012.41
_cod_original_formula_units_Z            1
_cod_data_source_file            ps5046sup1.cif
_cod_data_source_block           shelx
_cod_database_code               2107270
_shelx_hkl_checksum              54535
_shelx_res_checksum              88233
_shelxl_version_number           201.4
_cod_database_fobs_code 2107270