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_7047909
_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(Br6 Pb2), C5 H6 N'
_chemical_formula_sum            'C5 H6 Br3 N Pb'
_chemical_formula_weight         527.03
_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                   14.0045(6)
_cell_length_b                   7.7690(4)
_cell_length_c                   9.1780(5)
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5740
_cell_measurement_theta_min      3.4360
_cell_volume                     998.58(9)
_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
;
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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -77.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  178.0000  -90.0000 45

  2 omega   40.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000 -180.0000 52

  3 omega  -44.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -57.0000 -120.0000 57

  4 omega  -90.00  -63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000 -150.0000 27

  5 omega  -48.00   22.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -19.0000   30.0000 70

  6 omega   36.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000 -180.0000 25

  7 omega  -52.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   77.0000  150.0000 99

  8 omega   -4.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000 -180.0000 44

  9 omega   67.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000 -180.0000 26

 10 omega  -25.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000   60.0000 90

 11 omega   19.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  120.0000 36

 12 omega   -7.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000   30.0000 96

 13 omega   -4.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000  -60.0000 69

 14 omega   -2.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   38.0000  -30.0000 92

 15 omega   -2.00   46.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  -90.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0346243000
_diffrn_orient_matrix_UB_12      0.0299991000
_diffrn_orient_matrix_UB_13      0.0504159000
_diffrn_orient_matrix_UB_21      0.0225740000
_diffrn_orient_matrix_UB_22      0.0816391000
_diffrn_orient_matrix_UB_23      0.0013214000
_diffrn_orient_matrix_UB_31      -0.0292332000
_diffrn_orient_matrix_UB_32      0.0276355000
_diffrn_orient_matrix_UB_33      -0.0586448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15722
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.653
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    28.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12170
_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    3.506
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.557
_refine_diff_density_min         -2.695
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0461P)^2^+56.6043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1026
_reflns_number_total             1231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03041c1.cif
_cod_data_source_block           7175-8629_n2
_cod_depositor_comments
'Adding full bibliography for 7047908--7047909.cif.'
_cod_original_cell_volume        998.57(8)
_cod_database_code               7047909
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Pb Br3 N C5 H6'
_shelx_estimated_absorpt_t_max   0.069
_shelx_estimated_absorpt_t_min   0.069
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C1, N25}
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(N25)
4. Others
 Fixed Sof: C1(0.5) N25(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C0AA(H0AA), C2(H2)
;
_shelx_res_checksum              562
_shelx_hkl_checksum              57556
_olex2_submission_special_instructions 'No special instructions were received'