Constructing moisture-stable hybrid lead iodine semiconductors based on hydrogen-bond-free and dual-iodine strategies
Liu, Guang-Ning; Zhao, Ruo-Yu; Xu, Rang-Dong; Liu, Qisheng; Xu, Bo; Wang, Yang-Yang; Wu, Qian; Wang, Jun-Nuan; Nie, Yong; Li, Cuncheng; Journal of Materials Chemistry C 7 (2019) 7700–; doi:10.1039/C9TC01967G

data_7237851
_publ_section_title
;
 Constructing moisture-stable hybrid lead iodine semiconductors based on
 hydrogen-bond-free and dual-iodine strategies
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7700
_journal_paper_doi               10.1039/C9TC01967G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'I6 Pb2, 2(C20 H16 Cu I N4)'
_chemical_formula_sum            'C40 H32 Cu2 I8 N8 Pb2'
_chemical_formula_weight         2181.39
_chemical_name_systematic        '[CuII(2,2'-bipyridine)2I]2Pb2I6'
_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_date             2016-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-02-11 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.945(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9449(10)
_cell_length_b                   19.4236(11)
_cell_length_c                   7.8786(3)
_cell_measurement_reflns_used    3810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7070
_cell_measurement_theta_min      3.5890
_cell_volume                     2735.9(2)
_computing_cell_refinement
;                                                            
CrysAlisPro, Agilent Technologies,                           
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)    
(compiled Aug 13 2014,18:06:01)                              
;
_computing_data_collection
;                                                            
CrysAlisPro, Agilent Technologies,                           
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)    
(compiled Aug 13 2014,18:06:01)                              
;
_computing_data_reduction
;                                                            
CrysAlisPro, Agilent Technologies,                           
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)    
(compiled Aug 13 2014,18:06:01)                              
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.105
_exptl_absorpt_coefficient_mu    11.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_description       prism
_exptl_crystal_F_000             1948
_exptl_crystal_preparation       'photoconductive property'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3563
_reflns_number_total             5081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01967g2.cif
_cod_data_source_block           CuIBpy-Pb2I6
_cod_database_code               7237851
_shelx_estimated_absorpt_t_max   'not measured'
_shelx_estimated_absorpt_t_min   'not measured'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.03
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
;
_shelx_res_checksum              90131
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'