#------------------------------------------------------------------------------
#$Date: 2021-06-04 04:04:14 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000500.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_8000500
loop_
_publ_author_name
'Liang, Mingli'
'Lin, Weihua'
'Zhao, Qian'
'Zou, Xianshao'
'Lan, Zhenyun'
'Meng, Jie'
'Shi, Qi'
'Castelli, Ivano E.'
'Canton, Sophie E.'
'Pullerits, Tönu'
'Zheng, Kaibo'
_publ_section_title
;
 Free Carriers versus Self-Trapped Excitons at Different Facets of
 Ruddlesden-Popper Two-Dimensional Lead Halide Perovskite Single Crystals.
;
_journal_issue                   20
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              4965
_journal_page_last               4971
_journal_paper_doi               10.1021/acs.jpclett.1c01148
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C9 H30 Br7 N3 Pb2'
_chemical_formula_weight         1154.11
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.789(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.173(4)
_cell_length_b                   8.3835(5)
_cell_length_c                   8.3225(5)
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    296.1(2)
_cell_measurement_theta_max      25.2450
_cell_measurement_theta_min      4.2910
_cell_volume                     2732.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.1(2)
_diffrn_detector_area_resol_mean 5.3073
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11831
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    22.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.657
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.367
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(14)
_refine_ls_extinction_coef       0.00087(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      2.017
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1390P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                2974
_reflns_number_total             4889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz1c01148_si_003.cif
_cod_data_source_block           iso-BAPB
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 8000498--8000500.cif.
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               8000500
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.01539(4) 0.74682(17) 0.43439(9) 0.0421(7) Uani 1 1 d . . .
Pb2 Pb -0.14113(5) 0.74636(18) 0.41924(10) 0.0421(8) Uani 1 1 d . . .
Br3 Br 0.0136(2) 1.0402(7) 0.2262(7) 0.074(2) Uani 1 1 d . . .
Br4 Br 0.0887(2) 0.7783(9) 0.4304(12) 0.091(3) Uani 1 1 d . . .
Br5 Br -0.0628(5) 0.7464(4) 0.4345(19) 0.0700(16) Uani 1 1 d . . .
Br6 Br -0.1379(2) 0.9570(6) 0.1258(7) 0.070(2) Uani 1 1 d . . .
Br7 Br -0.1419(2) 0.4512(7) 0.2170(7) 0.090(3) Uani 1 1 d . . .
Br9 Br 0.0177(2) 0.5453(7) 0.1399(8) 0.088(3) Uani 1 1 d . . .
Br10 Br -0.2161(3) 0.7765(8) 0.4341(9) 0.076(3) Uani 1 1 d . . .
N1 N 0.0764(12) 0.821(4) -0.003(5) 0.13(2) Uani 1 1 d D . .
H1A H 0.0765 0.7875 0.1012 0.200 Uiso 1 1 calc R . .
H1B H 0.0553 0.8047 -0.0472 0.200 Uiso 1 1 calc R . .
H1C H 0.0816 0.9267 -0.0065 0.200 Uiso 1 1 calc R . .
C4 C 0.1025(6) 0.728(7) -0.096(8) 0.386(8) Uani 1 1 d DU . .
H4A H 0.0956 0.7305 -0.2106 0.463 Uiso 1 1 calc R . .
H4B H 0.1012 0.6153 -0.0605 0.463 Uiso 1 1 calc R . .
N2 N -0.074(2) 0.703(6) -0.014(7) 0.160(12) Uani 1 1 d DU . .
H2A H -0.0905 0.7303 0.0560 0.239 Uiso 1 1 calc R . .
H2B H -0.0537 0.6920 0.0397 0.239 Uiso 1 1 calc R . .
H2C H -0.0795 0.6097 -0.0633 0.239 Uiso 1 1 calc R . .
C9 C -0.071(2) 0.831(7) -0.138(8) 0.144(12) Uani 1 1 d DU . .
H9A H -0.0517 0.8056 -0.2087 0.217 Uiso 1 1 calc R . .
H9B H -0.0663 0.9332 -0.0843 0.217 Uiso 1 1 calc R . .
H9C H -0.0919 0.8378 -0.2010 0.217 Uiso 1 1 calc R . .
C1 C 0.1602(10) 0.700(7) -0.213(3) 0.396(10) Uani 1 1 d DU . .
H1D H 0.1840 0.7344 -0.2031 0.593 Uiso 1 1 calc R . .
H1E H 0.1510 0.7292 -0.3187 0.593 Uiso 1 1 calc R . .
H1F H 0.1589 0.5837 -0.1995 0.593 Uiso 1 1 calc R . .
C2 C 0.143(2) 0.685(5) 0.069(3) 0.390(10) Uani 1 1 d DU . .
H2D H 0.1381 0.5722 0.0467 0.585 Uiso 1 1 calc R . .
H2E H 0.1267 0.7256 0.1472 0.585 Uiso 1 1 calc R . .
H2F H 0.1662 0.6956 0.1116 0.585 Uiso 1 1 calc R . .
C3 C 0.1395(7) 0.779(5) -0.085(4) 0.390(7) Uani 1 1 d DU . .
H3 H 0.1433 0.8964 -0.0732 0.467 Uiso 1 1 calc R . .
N3 N -0.2006(11) 0.176(6) 0.347(7) 0.105(9) Uani 1 1 d DU . .
H3A H -0.2087 0.1729 0.2439 0.158 Uiso 1 1 calc R . .
H3B H -0.2013 0.0771 0.3906 0.158 Uiso 1 1 calc R . .
H3C H -0.1787 0.2121 0.3476 0.158 Uiso 1 1 calc R . .
C7 C -0.2601(8) 0.272(5) 0.444(6) 0.112(7) Uani 1 1 d DU . .
H7 H -0.2618 0.1939 0.5342 0.134 Uiso 1 1 calc R . .
C8 C -0.2221(9) 0.287(7) 0.443(9) 0.106(7) Uani 1 1 d DU . .
H8A H -0.2168 0.3965 0.4066 0.127 Uiso 1 1 calc R . .
H8B H -0.2141 0.2787 0.5558 0.127 Uiso 1 1 calc R . .
C5 C -0.2792(13) 0.407(6) 0.521(8) 0.12(3) Uani 1 1 d D . .
H5A H -0.3038 0.3859 0.5156 0.175 Uiso 1 1 calc R . .
H5B H -0.2743 0.5071 0.4644 0.175 Uiso 1 1 calc R . .
H5C H -0.2720 0.4175 0.6340 0.175 Uiso 1 1 calc R . .
C6 C -0.2727(16) 0.166(8) 0.312(7) 0.124(10) Uani 1 1 d DU . .
H6A H -0.2855 0.2295 0.2330 0.185 Uiso 1 1 calc R . .
H6B H -0.2876 0.0841 0.3571 0.185 Uiso 1 1 calc R . .
H6C H -0.2532 0.1151 0.2606 0.185 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_
_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
Br4 Pb1 Br9 90.1(3) . . ?
Br4 Pb1 Br9 93.4(3) . 2_565 ?
Br9 Pb1 Br9 90.29(6) . 2_565 ?
Br4 Pb1 Br3 86.2(2) . . ?
Br9 Pb1 Br3 89.45(17) . . ?
Br9 Pb1 Br3 179.6(3) 2_565 . ?
Br4 Pb1 Br3 89.4(2) . 2_575 ?
Br9 Pb1 Br3 178.21(18) . 2_575 ?
Br9 Pb1 Br3 91.45(18) 2_565 2_575 ?
Br3 Pb1 Br3 88.81(5) . 2_575 ?
Br4 Pb1 Br5 174.77(17) . . ?
Br9 Pb1 Br5 92.3(3) . . ?
Br9 Pb1 Br5 91.2(3) 2_565 . ?
Br3 Pb1 Br5 89.2(2) . . ?
Br3 Pb1 Br5 88.0(3) 2_575 . ?
Br10 Pb2 Br7 89.5(2) . 2_565 ?
Br10 Pb2 Br7 95.3(2) . . ?
Br7 Pb2 Br7 90.46(6) 2_565 . ?
Br10 Pb2 Br6 92.1(2) . . ?
Br7 Pb2 Br6 177.2(2) 2_565 . ?
Br7 Pb2 Br6 91.65(16) . . ?
Br10 Pb2 Br6 86.5(2) . 2_575 ?
Br7 Pb2 Br6 89.15(16) 2_565 2_575 ?
Br7 Pb2 Br6 178.1(3) . 2_575 ?
Br6 Pb2 Br6 88.68(6) . 2_575 ?
Br10 Pb2 Br5 173.1(3) . . ?
Br7 Pb2 Br5 89.2(3) 2_565 . ?
Br7 Pb2 Br5 91.4(3) . . ?
Br6 Pb2 Br5 88.9(3) . . ?
Br6 Pb2 Br5 86.7(3) 2_575 . ?
Pb1 Br3 Pb1 161.3(2) . 2_574 ?
Pb1 Br5 Pb2 177.6(6) . . ?
Pb2 Br6 Pb2 159.9(2) . 2_574 ?
Pb2 Br7 Pb2 158.0(2) 2_564 . ?
Pb1 Br9 Pb1 159.2(3) . 2_564 ?
N1 C4 C3 119(4) . . ?
C1 C3 C2 109.1(18) . . ?
C1 C3 C4 111(3) . . ?
C2 C3 C4 89(5) . . ?
C6 C7 C8 111(4) . . ?
C6 C7 C5 127(4) . . ?
C8 C7 C5 116(4) . . ?
N3 C8 C7 122(4) . . ?
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
Pb1 Br4 2.884(10) . ?
Pb1 Br9 2.979(6) . ?
Pb1 Br9 2.988(6) 2_565 ?
Pb1 Br3 3.009(6) . ?
Pb1 Br3 3.016(6) 2_575 ?
Pb1 Br5 3.061(18) . ?
Pb2 Br10 2.951(10) . ?
Pb2 Br7 2.981(6) 2_565 ?
Pb2 Br7 2.992(6) . ?
Pb2 Br6 3.017(6) . ?
Pb2 Br6 3.025(6) 2_575 ?
Pb2 Br5 3.071(18) . ?
Br3 Pb1 3.016(6) 2_574 ?
Br6 Pb2 3.025(6) 2_574 ?
Br7 Pb2 2.981(6) 2_564 ?
Br9 Pb1 2.988(6) 2_564 ?
N1 C4 1.51(3) . ?
C4 C3 1.513(19) . ?
N2 C9 1.49(4) . ?
C1 C3 1.500(19) . ?
C2 C3 1.503(19) . ?
N3 C8 1.49(4) . ?
C7 C6 1.49(4) . ?
C7 C8 1.50(3) . ?
C7 C5 1.51(3) . ?
