#------------------------------------------------------------------------------
#$Date: 2021-05-15 03:46:34 +0300 (Sat, 15 May 2021) $
#$Revision: 265230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562560
loop_
_publ_author_name
'Connor, Bridget'
'Smaha, Rebecca'
'Li, Jiayi'
'Gold-Parker, Aryeh'
'Heyer, Alexander'
'Toney, Michael F.'
'Lee, Young'
'Karunadasa, Hemamala I.'
_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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.1135P)²+3.7335P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d1sc01159f2.cif
_cod_data_source_block           monoc_a
_cod_database_code               1562560
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.71770(2) 0.24598(2) 0.37944(2) 0.05603(11) Uani 1 1 d . . . . .
Cu2 Cu 0.750000 0.750000 0.500000 0.0818(2) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.6785(2) 0.250000 0.1756(7) Uani 1 2 d S T P A 1
Cl8 Cl 0.69968(3) 0.00767(11) 0.32698(3) 0.0713(2) Uani 1 1 d . . . . .
Cl9 Cl 0.71678(3) 0.47399(12) 0.32695(3) 0.0754(3) Uani 1 1 d . . . . .
Cl4 Cl 0.63847(3) 0.30038(14) 0.36893(3) 0.0790(3) Uani 1 1 d . . . . .
Cl5 Cl 0.79720(3) 0.18984(14) 0.38916(3) 0.0764(2) Uani 1 1 d . . . . .
Cl3 Cl 0.69028(4) 0.27595(13) 0.21378(4) 0.0841(3) Uani 1 1 d . . . . .
Cl7 Cl 0.72036(4) 0.02880(12) 0.43456(3) 0.0770(3) Uani 1 1 d . . . . .
Cl6 Cl 0.73812(4) 0.47435(12) 0.43421(3) 0.0784(3) Uani 1 1 d . . . . .
Cl2 Cl 0.68287(4) 0.71425(15) 0.49775(4) 0.0843(3) Uani 1 1 d . . . . .
Cl1 Cl 0.56963(12) 0.6802(4) 0.27220(10) 0.2167(12) Uani 1 1 d . . . . .
N3 N 0.77568(12) 0.1712(5) 0.28393(10) 0.0822(8) Uani 1 1 d . . . . .
N5 N 0.81065(13) 0.2075(5) 0.49950(13) 0.0849(9) Uani 1 1 d . . . . .
N2 N 0.65482(19) 0.7277(5) 0.3811(3) 0.120(2) Uani 1 1 d . . . . .
N1 N 0.62521(17) 0.3027(8) 0.26868(15) 0.1192(15) Uani 1 1 d . . . . .
N4 N 0.78734(17) 0.7598(5) 0.3872(3) 0.149(3) Uani 1 1 d D . . . .
C9 C 0.8054(2) 0.2827(7) 0.2696(2) 0.1059(16) Uani 1 1 d D U . . .
C14 C 0.8264(2) 0.6680(8) 0.3969(2) 0.1174(17) Uani 1 1 d D U . . .
C2 C 0.5613(3) 0.2453(11) 0.2109(3) 0.171(4) Uani 1 1 d . U . . .
C5 C 0.6151(2) 0.8200(10) 0.3786(3) 0.145(2) Uani 1 1 d D U . . .
C1 C 0.5883(3) 0.1885(12) 0.2543(3) 0.146(2) Uani 1 1 d . U . . .
C18 C 0.8525(3) 0.2834(11) 0.5101(4) 0.167(4) Uani 1 1 d D U . . .
C13 C 0.9214(4) 0.2335(16) 0.3501(6) 0.262(8) Uani 1 1 d D U . . .
C15 C 0.8662(3) 0.7681(11) 0.4086(4) 0.167(4) Uani 1 1 d D U . . .
C6 C 0.5867(4) 0.7256(13) 0.4003(4) 0.186(4) Uani 1 1 d D U . . .
C11 C 0.8521(4) 0.243(2) 0.2866(5) 0.161(6) Uani 0.65(2) 1 d D U . B 1
C3 C 0.5189(4) 0.170(2) 0.1945(4) 0.254(6) Uani 1 1 d . U . . .
C16 C 0.9067(4) 0.667(2) 0.4213(5) 0.279(7) Uani 1 1 d D U . . .
C17 C 0.9444(5) 0.769(2) 0.4324(9) 0.374(14) Uani 1 1 d D U . . .
C8 C 0.5331(6) 0.711(2) 0.4339(7) 0.312(10) Uani 1 1 d D U . . .
C7 C 0.5465(4) 0.794(2) 0.4001(5) 0.260(6) Uani 1 1 d D U . . .
C19 C 0.8862(5) 0.2210(16) 0.4943(6) 0.238(6) Uani 1 1 d D U . . .
C20 C 0.9289(4) 0.290(2) 0.5146(5) 0.251(6) Uani 1 1 d D U . . .
C21 C 0.9517(6) 0.220(2) 0.4867(6) 0.329(11) Uani 1 1 d D U . . .
C4 C 0.4902(4) 0.2460(16) 0.1578(4) 0.245(8) Uani 1 1 d . U . . .
C12 C 0.8783(4) 0.2180(18) 0.3275(5) 0.247(6) Uani 1 1 d D U . . .
C10 C 0.8450(5) 0.334(2) 0.3073(5) 0.106(5) Uani 0.35(2) 1 d D U . B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3203 1.3289 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.6542 1.3759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl8 In1 Cl5 88.89(3) . . ?
Cl9 In1 Cl8 92.67(3) . . ?
Cl9 In1 Cl4 89.14(4) . . ?
Cl9 In1 Cl5 90.59(3) . . ?
Cl9 In1 Cl6 89.49(3) . . ?
Cl4 In1 Cl8 90.50(3) . . ?
Cl4 In1 Cl5 179.32(3) . . ?
Cl4 In1 Cl6 91.24(4) . . ?
Cl7 In1 Cl8 90.08(3) . . ?
Cl7 In1 Cl9 177.18(3) . . ?
Cl7 In1 Cl4 91.47(4) . . ?
Cl7 In1 Cl5 88.83(4) . . ?
Cl7 In1 Cl6 87.75(3) . . ?
Cl6 In1 Cl8 177.25(3) . . ?
Cl6 In1 Cl5 89.38(4) . . ?
Cl2 Cu2 Cl2 180.0 . 7_666 ?
Cl1 Cu1 Cl1 179.33(19) . 2_655 ?
N3 C9 C11 115.9(6) . . ?
N3 C9 C10 108.9(7) . . ?
N4 C14 C15 117.4(6) . . ?
C3 C2 C1 117.6(10) . . ?
N2 C5 C6 112.8(7) . . ?
N1 C1 C2 109.2(7) . . ?
N5 C18 C19 122.5(9) . . ?
C14 C15 C16 116.0(9) . . ?
C7 C6 C5 120.5(10) . . ?
C12 C11 C9 131.1(13) . . ?
C2 C3 C4 118.1(13) . . ?
C17 C16 C15 114.1(14) . . ?
C6 C7 C8 108.3(12) . . ?
C18 C19 C20 114.5(12) . . ?
C19 C20 C21 98.0(14) . . ?
C13 C12 C11 138.6(15) . . ?
C13 C12 C10 135.6(14) . . ?
C12 C10 C9 124.0(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl8 2.5066(8) . ?
In1 Cl9 2.5005(8) . ?
In1 Cl4 2.5044(10) . ?
In1 Cl5 2.5195(10) . ?
In1 Cl7 2.4983(8) . ?
In1 Cl6 2.5067(9) . ?
Cu2 Cl2 2.1578(11) . ?
Cu2 Cl2 2.1578(11) 7_666 ?
Cu1 Cl1 2.144(4) . ?
Cu1 Cl1 2.144(4) 2_655 ?
N3 C9 1.472(7) . ?
N5 C18 1.414(9) . ?
N2 C5 1.443(9) . ?
N1 C1 1.442(9) . ?
N4 C14 1.393(8) . ?
C9 C11 1.473(12) . ?
C9 C10 1.572(14) . ?
C14 C15 1.447(10) . ?
C2 C1 1.541(12) . ?
C2 C3 1.435(14) . ?
C5 C6 1.521(11) . ?
C18 C19 1.431(12) . ?
C13 C12 1.377(16) . ?
C15 C16 1.468(15) . ?
C6 C7 1.396(12) . ?
C11 C12 1.419(15) . ?
C3 C4 1.440(15) . ?
C16 C17 1.400(12) . ?
C8 C7 1.490(12) . ?
C19 C20 1.447(18) . ?
C20 C21 1.467(16) . ?
C12 C10 1.410(15) . ?
