Alloying a Single and a Double Perovskite: A Cu+/2+ Mixed-Valence Layered Halide Perovskite with Strong Optical Absorption
Connor, Bridget; Smaha, Rebecca; Li, Jiayi; Gold-Parker, Aryeh; Heyer, Alexander; Toney, Michael F.; Lee, Young; Karunadasa, Hemamala I.; Chemical Science  (2021) –; doi:10.1039/D1SC01159F

data_1562563
_publ_section_title
;
 Alloying a Single and a Double Perovskite: A Cu+/2+ Mixed-Valence Layered
 Halide Perovskite with Strong Optical Absorption
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01159F
_journal_year                    2021
_chemical_formula_moiety         '0.5(Cl8 Cu1.67 In0.33), 2(C6 H7 Cl N)'
_chemical_formula_sum            'C12 H14 Cl6 Cu0.83 In0.17 N2'
_chemical_formula_weight         471.21
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-13 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4410(8)
_cell_length_b                   7.5928(4)
_cell_length_c                   7.3130(4)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    300
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.75
_cell_volume                     890.63(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.879
_diffrn_reflns_theta_min         2.604
_diffrn_source
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.4337
_exptl_absorpt_correction_T_min  0.3739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1466 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.8621. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       plate
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+2.1047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2494
_reflns_number_total             2613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01159f2.cif
_cod_data_source_block           p2_c_a
_cod_database_code               1562563
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Shared sites
{Cu1, In01}
3. Uiso/Uaniso restraints and constraints
Uanis(Cu1) = Uanis(In01)
4. Others
 Sof(Cu1)=0.5*(1-FVAR(2))
 Sof(In01)=0.5*FVAR(2)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=1-FVAR(2)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C3(H3), C2(H2), C9(H9), C10(H10), C8(H8), C7(H7)
5.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_shelx_res_checksum              40255
_shelx_hkl_checksum              58809
_olex2_submission_special_instructions 'No special instructions were received'