Atomic layer deposition of PbCl<sub>2</sub>, PbBr<sub>2</sub> and mixed lead halide (Cl, Br, I) PbX<sub><i>n</i></sub>Y<sub>2-<i>n</i></sub> thin films.
Popov, Georgi; Bačić, Goran; Van Dijck, Charlotte; Junkers, Laura S.; Weiß, Alexander; Mattinen, Miika; Vihervaara, Anton; Chundak, Mykhailo; Jalkanen, Pasi; Mizohata, Kenichiro; Leskelä, Markku; Masuda, Jason D.; Barry, Seán T; Ritala, Mikko; Kemell, Marianna; Dalton transactions (Cambridge, England : 2003) 51 (2022) 15142–15157; doi:10.1039/d2dt02216h

data_7711466
_publ_section_title
;
 Atomic layer deposition of PbCl<sub>2</sub>, PbBr<sub>2</sub> and mixed
 lead halide (Cl, Br, I) PbX<sub><i>n</i></sub>Y<sub>2-<i>n</i></sub> thin
 films.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15142
_journal_page_last               15157
_journal_paper_doi               10.1039/d2dt02216h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C20 H48 N4 Pb2 Si2'
_chemical_formula_sum            'C20 H48 N4 Pb2 Si2'
_chemical_formula_weight         815.18
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-22 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.094(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.967(3)
_cell_length_b                   13.051(4)
_cell_length_c                   19.827(5)
_cell_measurement_reflns_used    4877
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.55
_cell_volume                     2809.6(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      125.07
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17398
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.262
_diffrn_reflns_theta_min         2.075
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.067
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1142 before and 0.0476 after correction. The Ratio of minimum to maximum transmission is 0.7200. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0177P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3041
_reflns_number_total             3623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02216h4.cif
_cod_data_source_block           2019_04_04_sb_gb421pb_0m_a
_cod_original_cell_volume        2809.6(13)
_cod_database_code               7711466
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.445
_shelx_estimated_absorpt_t_min   0.350
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              49069
_shelx_hkl_checksum              44299
_olex2_submission_special_instructions 'No special instructions were received'