Pyridinium lead tribromide and pyridinium lead triiodide: quasi-one-dimensional perovskites with an optically active aromatic π-system.
Selivanov, N. I.; Murashkina, A. A.; Kevorkyants, R.; Emeline, A. V.; Bahnemann, D. W.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16313–16319; doi:10.1039/c8dt03041c

data_7047908
_publ_section_title
;
 Pyridinium lead tribromide and pyridinium lead triiodide:
 quasi-one-dimensional perovskites with an optically active aromatic
 \p-system.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16313
_journal_page_last               16319
_journal_paper_doi               10.1039/c8dt03041c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(I6 Pb2), C5 H6 N'
_chemical_formula_sum            'C5 H6 I3 N Pb'
_chemical_formula_weight         668.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9049(4)
_cell_length_b                   8.0660(2)
_cell_length_c                   9.5902(3)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1740
_cell_measurement_theta_min      3.3200
_cell_volume                     1152.96(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -94.00  -36.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621 -178.0000 -120.0000 58

  2 omega  -91.00  -40.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621 -178.0000   90.0000 51

  3 omega   17.00   76.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   77.0000   90.0000 59

  4 omega  -90.00  -46.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621 -178.0000  -30.0000 44

  5 omega  -44.00  -18.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621   77.0000  150.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0221747000
_diffrn_orient_matrix_UB_12      0.0157753000
_diffrn_orient_matrix_UB_13      0.0641593000
_diffrn_orient_matrix_UB_21      0.0057463000
_diffrn_orient_matrix_UB_22      0.0863472000
_diffrn_orient_matrix_UB_23      -0.0102769000
_diffrn_orient_matrix_UB_31      -0.0417074000
_diffrn_orient_matrix_UB_32      0.0035363000
_diffrn_orient_matrix_UB_33      -0.0355013000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5028
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.733
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.848
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.784
_refine_diff_density_min         -3.300
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+14.6456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1314
_reflns_number_total             1417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03041c2.cif
_cod_data_source_block           4_pbi3
_cod_depositor_comments
'Adding full bibliography for 7047908--7047909.cif.'
_cod_database_code               7047908
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C5 H6 N Pb I3'
_shelx_estimated_absorpt_t_max   0.133
_shelx_estimated_absorpt_t_min   0.093
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{C3, N4}
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(N4)
4. Others
 Fixed Sof: C3(0.5) H3(0.5) N4(0.5) H4(0.5) H1B(0.5) H1A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), N4(H4), C1(H1B), C1(H1A), C2(H2)
;
_shelx_res_checksum              38753
_shelx_hkl_checksum              31464
_olex2_submission_special_instructions 'No special instructions were received'