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_1548616
_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         'C15 H21 Ga O6'
_chemical_formula_sum            'C15 H21 Ga O6'
_chemical_formula_weight         367.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-29 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.7074(8)
_cell_length_b                   32.8408(16)
_cell_length_c                   13.4120(9)
_cell_measurement_reflns_used    3898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0590
_cell_measurement_theta_min      3.6700
_cell_volume                     6918.5(7)
_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_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details
;
  1 omega   -8.00   32.20   0.3000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.7897   57.0000  -30.0000 134

  2 omega   10.00   41.50   0.3000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6647   77.0000 -120.0000 105

  3 omega   37.00   62.80   0.3000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       12.7897   57.0000 -150.0000 86

  4 omega  -59.00    3.10   0.3000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6647  -57.0000  -30.0000 207

  5 omega  -65.00  -38.00   0.3000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6647 -178.0000  -30.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0449773000
_diffrn_orient_matrix_UB_12      -0.0018237000
_diffrn_orient_matrix_UB_13      -0.0018557000
_diffrn_orient_matrix_UB_21      -0.0023832000
_diffrn_orient_matrix_UB_22      0.0516114000
_diffrn_orient_matrix_UB_23      0.0047347000
_diffrn_orient_matrix_UB_31      0.0034109000
_diffrn_orient_matrix_UB_32      0.0115884000
_diffrn_orient_matrix_UB_33      -0.0210126000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21027
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.371
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39508
_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    1.410
_exptl_crystal_F_000             3040
_refine_diff_density_max         0.430
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 2271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.396(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         10773
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+2.8543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.595
_reflns_Friedel_fraction_full    0.667
_reflns_Friedel_fraction_max     0.535
_reflns_number_gt                7984
_reflns_number_total             10773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ee03113k3.cif
_cod_data_source_block           lwz-20171018-4
_cod_depositor_comments
'Adding full bibliography for 1548616--1548617.cif.'
_cod_database_code               1548616
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.77
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C011(H011), C016(H016), C017(H017), C018(H018), C01D(H01Q), C01L(H01L),
 C01R(H01R), C01T(H01T), C01Y(H01Y), C020(H020), C022(H022), C028(H028)
2.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C01E(H01S,H01U,H01V), C01G(H01W,H01X,H01Z), C01I(H01J,
 H01K,H01M), C01N(H01N,H01O,H01P), C01P(H01A,H01B,H01C), C01S(H01D,H01E,H01F),
 C01X(H01G,H01H,H01I), C01Z(H01,H,HA), C021(H02Y,HB,HC), C023(H02P,H02Q,H02R),
 C025(H02A,H02B,H02C), C026(H02D,H02E,H02F), C027(H02Z,HD,HE), C029(H02S,H02T,
 H02U), C02A(H02,HF,HG), C02B(H02G,H02H,H02I), C02C(H02J,H02K,H02L), C02D(H02V,
 H02W,H02X), C02E(H0AA,HH,HI), C02F(H1AA,HJ,HK), C02G(H02M,H02N,H02O), C6(H6A,
 H6B,H6C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'