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_1562561
_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         'Cl8 Cu1.55 In0.45, 4(C4 N)'
_chemical_formula_sum            'C16 Cl8 Cu1.55 In0.45 N4'
_chemical_formula_weight         681.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-26
_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                89.970(6)
_cell_angle_beta                 76.106(6)
_cell_angle_gamma                89.921(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4458(6)
_cell_length_b                   7.6348(6)
_cell_length_c                   15.5065(15)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.74
_cell_volume                     855.71(13)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0695
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10976
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.890
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.4293
_exptl_absorpt_correction_T_min  0.2663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1475 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.6203. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1645P)^2^+0.5734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2269
_reflns_number_total             3085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01159f2.cif
_cod_data_source_block           g_a
_cod_database_code               1562561
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Shared sites
{Cu1, In02}
{Cu2, In01}
2. Restrained distances
 C2-C1
 1.54 with sigma of 0.02
 C7-C6
 1.54 with sigma of 0.02
 C5-C6
 1.54 with sigma of 0.02
 C3-C2
 1.54 with sigma of 0.02
 C4-C3
 1.54 with sigma of 0.02
 C7-C8
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C6, C5, N2, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C1, N1, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim N2 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C2 \\sim C1 \\sim N1 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Cu1) = Uanis(In02)
Uanis(Cu2) = Uanis(In01)
5. Others
 Sof(Cu1)=0.5*(1-FVAR(2))
 Sof(In02)=0.5*FVAR(2)
 Sof(Cu2)=0.5*(1-FVAR(3))
 Sof(In01)=0.5*FVAR(3)
;
_shelx_res_checksum              5259
_shelx_hkl_checksum              88774
_olex2_submission_special_instructions 'No special instructions were received'