In situ induced core/shell stabilized hybrid perovskites via gallium(iii) acetylacetonate intermediate towards highly efficient and stable solar cells
Li, Wenzhe; Zhang, Cuiling; Ma, Yunping; Liu, Chong; Fan, Jiandong; Mai, Yaohua; Schropp, Ruud E. I.; Energy & Environmental Science 11 (2018) 286–; doi:10.1039/C7EE03113K

data_1548617
_publ_section_title
;
 In situ induced core/shell stabilized hybrid perovskites via gallium(iii)
 acetylacetonate intermediate towards highly efficient and stable solar
 cells
;
_journal_issue                   2
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              286
_journal_paper_doi               10.1039/C7EE03113K
_journal_volume                  11
_journal_year                    2018
_chemical_formula_moiety         'I, C16 H28 Ga N O6'
_chemical_formula_sum            'C16 H28 Ga I N O6'
_chemical_formula_weight         527.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2017-10-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-10-29 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.273(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3537(6)
_cell_length_b                   12.2717(5)
_cell_length_c                   15.5166(7)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6370
_cell_measurement_theta_min      3.9230
_cell_volume                     2176.82(19)
_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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -8.00   65.00   1.0000    2.2550
omega____ theta____ kappa____ phi______ frames
    -       17.8093   77.0000 -120.0000 73

  2 omega   -4.00   38.00   1.0000    2.2550
omega____ theta____ kappa____ phi______ frames
    -       17.8093  -99.0000   60.0000 42

  3 omega  -89.00   24.00   1.0000    2.2550
omega____ theta____ kappa____ phi______ frames
    -      -19.7624  -19.0000  150.0000 113

  4 omega   58.00   84.00   1.0000    2.2550
omega____ theta____ kappa____ phi______ frames
    -       17.8093 -142.0000   61.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0378950000
_diffrn_orient_matrix_UB_12      0.0002716000
_diffrn_orient_matrix_UB_13      0.0247591000
_diffrn_orient_matrix_UB_21      -0.0027665000
_diffrn_orient_matrix_UB_22      -0.0577586000
_diffrn_orient_matrix_UB_23      -0.0020789000
_diffrn_orient_matrix_UB_31      0.0489995000
_diffrn_orient_matrix_UB_32      -0.0029900000
_diffrn_orient_matrix_UB_33      0.0426802000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8690
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.186
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58370
_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_density_diffrn    1.608
_exptl_crystal_F_000             1052
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0770P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ee03113k3.cif
_cod_data_source_block           20170713-lwz-1
_cod_depositor_comments
'Adding full bibliography for 1548616--1548617.cif.'
_cod_database_code               1548617
_shelx_shelxl_version_number     2017/1
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C3AA(H3AA), C5AA(H5AA)
2.c Idealised Me refined as rotating group:
 C6AA(H6AA,H6AB,H6AC), C7AA(H7AA,H7AB,H7AC), C8AA(H8AA,H8AB,H8AC), C0BA(H0BA,
 H0BB,H0BC), C3(H3A,H3B,H3C), C9AA(H9AA,H9AB,H9AC), N0AA(H0AA,H0AB,H6),
 C0AA(H0AC,H0AD,H0AE)
;
_olex2_submission_special_instructions 'No special instructions were received'