Unexpected surface interactions between fluorocarbons and hybrid organic inorganic perovskites evidenced by PM-IRRAS and their application towards tuning the surface potential
Sadhu, Subha; Aqueche, Kyler; Buffeteau, Thierry; Vincent, Jean-Marc; Hirsch, Lionel; Bassani, Dario M.; Materials Horizons 6 (2019) 192–; doi:10.1039/C8MH01119B

data_1550032
_publ_section_title
;
 Unexpected surface interactions between fluorocarbons and hybrid organic
 inorganic perovskites evidenced by PM-IRRAS and their application towards
 tuning the surface potential
;
_journal_issue                   1
_journal_name_full               'Materials Horizons'
_journal_page_first              192
_journal_paper_doi               10.1039/C8MH01119B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C34 H13 F28 N4 O Zn'
_chemical_formula_sum            'C34 H13 F28 N4 O Zn'
_chemical_formula_weight         1091.86
_chemical_name_systematic        KAZn
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-07 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                77.1460(10)
_cell_angle_beta                 74.2360(10)
_cell_angle_gamma                75.997(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9830(9)
_cell_length_b                   16.9424(11)
_cell_length_c                   19.1273(11)
_cell_measurement_reflns_used    15432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.844
_cell_measurement_theta_min      1.538
_cell_volume                     4171.3(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 20133.10-0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT v8.34A (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SUPERFLIP(Palatinus & Chapuis, 2007) EDMA(Palatinus et al., 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59692
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.844
_diffrn_reflns_theta_min         1.538
_diffrn_source                   'microfocus sealed tude'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1 (Bruker AXS)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.300
_platon_squeeze_details
;The unit cell contains 2 ethanol molecules
which have been treated as a diffuse contribution 
to the overall scattering without specific atom positions
by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         19661
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+1.2119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15432
_reflns_number_total             19661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8mh01119b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__diffrn_source' replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2019-08-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1550032.cif.
;
_cod_original_formula_moiety     'C68 H26 F56 N8 O2 Zn2'
_cod_original_formula_sum        'C68 H28 F56 N8 O2 Zn2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     2183.72
_cod_database_code               1550032
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.806
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              87657
_shelx_hkl_checksum              83387