One-Dimensional Organic-Inorganic Hybrid Perovskite Incorporating Near-Infrared-Absorbing Cyanine Cations.
Véron, Anna C; Linden, Anthony; Leclaire, Nicolas A.; Roedern, Elsa; Hu, Shunbo; Ren, Wei; Rentsch, Daniel; Nüesch, Frank A; The journal of physical chemistry letters 9 (2018) 2438–2442; doi:10.1021/acs.jpclett.8b00458

data_8000389
_publ_section_title
;
 One-Dimensional Organic-Inorganic Hybrid Perovskite Incorporating
 Near-Infrared-Absorbing Cyanine Cations.
;
_journal_issue                   9
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              2438
_journal_page_last               2442
_journal_paper_doi               10.1021/acs.jpclett.8b00458
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C34 H40 Cl N2 +, I3 Pb -, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H54 Cl I3 N4 O2 Pb'
_chemical_formula_weight         1246.21
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.210(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3649(7)
_cell_length_b                   33.5729(10)
_cell_length_c                   8.0898(3)
_cell_measurement_reflns_used    13827
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      75.9350
_cell_measurement_theta_min      3.7490
_cell_volume                     4409.5(3)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.38.43c (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro, Version 1.171.38.43c (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.38.43c (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014 and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            45548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.497
_diffrn_reflns_theta_min         3.023
_exptl_absorpt_coefficient_mu    24.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.38.43c (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0456P)^2^+23.44P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7351
_reflns_number_total             9174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz8b00458_si_002.cif
_cod_data_source_block           Cy7PbI3_2DMF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000389
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.663
_oxdiff_exptl_absorpt_empirical_full_max 1.861
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              2757
_shelx_hkl_checksum              85792