#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:50:39 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567891.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_1567891
loop_
_publ_author_name
'Febriansyah, Benny'
'Li, Yongxin'
'Giovanni, David'
'Salim, Teddy'
'Hooper, Thomas J. N.'
'Sim, Ying'
'Ma, Daphne'
'Laxmi, Shoba'
'Lekina, Yulia'
'Koh, Teck Ming'
'Shen, Ze Xiang'
'Pullarkat, Sumod A.'
'Sum, Tze Chien'
'Mhaisalkar, Subodh G.'
'Ager, Joel W.'
'Mathews, Nripan'
_publ_section_title
;
 Inorganic frameworks of low-dimensional perovskites dictate the
 performance and stability of mixed-dimensional perovskite solar cells.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              536
_journal_page_last               546
_journal_paper_doi               10.1039/d2mh00868h
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            'C8 H12 I3 N Pb'
_chemical_formula_weight         710.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc238pz2
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1205(4)
_cell_length_b                   9.2677(4)
_cell_length_c                   19.9344(8)
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    253.(2)
_cell_measurement_theta_max      28.1438
_cell_measurement_theta_min      2.4235
_cell_volume                     1500.23(12)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      253.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35801
_diffrn_reflns_theta_full        31.07
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    17.386
_exptl_absorpt_correction_T_max  0.17
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.160
_refine_diff_density_max         3.158
_refine_diff_density_min         -2.473
_refine_ls_extinction_coef       0.0048(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+8.5448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                1971
_reflns_number_total             2530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2mh00868h2.cif
_cod_data_source_block           je89
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567888--1567892.cif.
;
_cod_database_code               1567891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7361(13) 0.3743(11) 0.4430(6) 0.060(2) Uani d . . . 1 . .
H H1 0.7083 0.4616 0.423 0.072 Uiso calc U . R 1 . .
C C2 0.8220(16) 0.3729(14) 0.5026(6) 0.072(3) Uani d . . . 1 . .
H H2 0.8488 0.4596 0.5233 0.086 Uiso calc U . R 1 . .
C C3 0.867(2) 0.25 0.5304(9) 0.073(4) Uani d T P S 1 . .
H H3 0.9293 0.25 0.5694 0.087 Uiso calc U P R 1 . .
C C4 0.423(3) 0.25 0.3594(13) 0.144(14) Uani d T P S 1 . .
H H4A 0.3869 0.3334 0.334 0.173 Uiso calc U P R 0.5 . .
H H4B 0.3869 0.1666 0.334 0.173 Uiso calc U P R 0.5 . .
C C5 0.333(3) 0.25 0.4119(12) 0.162(16) Uani d T P S 1 . .
H H5A 0.284 0.1566 0.4175 0.242 Uiso calc U P R 0.5 . .
H H5B 0.2481 0.3213 0.4073 0.242 Uiso calc U P R 0.5 . .
H H5C 0.3994 0.2722 0.4504 0.242 Uiso calc U P R 0.5 . .
C C6 0.600(2) 0.25 0.3520(8) 0.080(5) Uani d T P S 1 . .
H H6A 0.6319 0.3344 0.3262 0.095 Uiso calc U P R 0.5 . .
H H6B 0.6319 0.1656 0.3262 0.095 Uiso calc U P R 0.5 . .
I I1 1.01412(8) 0.51023(7) 0.30862(3) 0.04809(19) Uani d . . . 1 . .
I I2 0.55239(11) 0.75 0.37762(4) 0.0468(2) Uani d T P S 1 . .
N N1 0.6927(14) 0.25 0.4141(5) 0.049(2) Uani d T P S 1 . .
Pb Pb1 0.78054(5) 0.75 0.24964(2) 0.04073(17) Uani d T P S 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/cssc.202000028 2020
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 119.9(10) ?
C3 C2 C1 . . 120.7(12) ?
C2 C3 C2 . 7_565 119.6(16) ?
C5 C4 C6 . . 131.(2) ?
C4 C6 N1 . . 115.4(15) ?
Pb1 I1 Pb1 . 6_656 77.826(13) ?
Pb1 I2 Pb1 . 6_556 77.015(17) ?
C1 N1 C1 . 7_565 119.2(13) ?
C1 N1 C6 . . 120.4(6) ?
C1 N1 C6 7_565 . 120.4(6) ?
I1 Pb1 I1 7_575 . 89.76(3) ?
I1 Pb1 I2 7_575 . 92.970(18) ?
I1 Pb1 I2 . . 92.970(18) ?
I1 Pb1 I1 7_575 6_556 176.24(2) ?
I1 Pb1 I1 . 6_556 92.920(19) ?
I2 Pb1 I1 . 6_556 84.253(18) ?
I1 Pb1 I1 7_575 4_465 92.919(19) ?
I1 Pb1 I1 . 4_465 176.24(2) ?
I2 Pb1 I1 . 4_465 84.253(18) ?
I1 Pb1 I1 6_556 4_465 84.29(2) ?
I1 Pb1 I2 7_575 6_656 83.469(18) ?
I1 Pb1 I2 . 6_656 83.469(18) ?
I2 Pb1 I2 . 6_656 174.96(3) ?
I1 Pb1 I2 6_556 6_656 99.458(18) ?
I1 Pb1 I2 4_465 6_656 99.458(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.335(12) ?
C1 C2 . 1.376(16) ?
C2 C3 . 1.318(15) ?
C3 C2 7_565 1.318(15) ?
C4 C5 . 1.28(3) ?
C4 C6 . 1.44(3) ?
C6 N1 . 1.447(19) ?
I1 Pb1 . 3.1492(6) ?
I1 Pb1 6_656 3.3117(7) ?
I2 Pb1 . 3.1530(9) ?
I2 Pb1 6_556 3.3629(9) ?
N1 C1 7_565 1.335(12) ?
Pb1 I1 7_575 3.1492(7) ?
Pb1 I1 6_556 3.3116(7) ?
Pb1 I1 4_465 3.3116(7) ?
Pb1 I2 6_656 3.3629(9) ?
