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_1562560
_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         'Cl6 In, 5(C4 N), Cl2 Cu, Cl'
_chemical_formula_sum            'C20 Cl9 Cu In N5'
_chemical_formula_weight         807.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     iterative
_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                90
_cell_angle_beta                 107.203(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.2043(12)
_cell_length_b                   7.6774(3)
_cell_length_c                   34.1813(13)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.56
_cell_volume                     8073.1(5)
_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                 'Bruker Photon II'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            64719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.279
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1283 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.8905. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       blade
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0503
_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^)+(0.1135P)^2^+3.7335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7191
_reflns_number_total             9323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01159f2.cif
_cod_data_source_block           monoc_a
_cod_database_code               1562560
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.839
_olex2_refinement_description
;
1. Restrained distances
 C16-C17
 1.54 with sigma of 0.02
 C7-C8
 1.54 with sigma of 0.02
 C7-C6
 1.54 with sigma of 0.02
 N4-C14
 1.54 with sigma of 0.02
 C18-C19
 1.54 with sigma of 0.02
 C9-C11
 1.54 with sigma of 0.02
 C11-C12
 1.6 with sigma of 0.02
 C10-C12
 1.7 with sigma of 0.02
 C9-C10
 1.54 with sigma of 0.02
 C11-C13
 2.51 with sigma of 0.04
 C9-C12
 2.667 with sigma of 0.04
 C18-C19 \\sim C20-C21
 with sigma of 0.02
 C14-C15 \\sim C16-C17
 with sigma of 0.02
 C5-C6 \\sim C7-C8
 with sigma of 0.02
2. Rigid bond restraints
 C9, C11, C12, C13, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C15, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C9 \\sim C11 \\sim C13 \\sim C12 \\sim C10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C18 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Others
 Sof(C10)=1-FVAR(1)
 Sof(C11)=FVAR(1)
;
_shelx_res_checksum              95703
_shelx_hkl_checksum              8412
_olex2_submission_special_instructions 'No special instructions were received'