#------------------------------------------------------------------------------
#$Date: 2021-02-04 05:29:16 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518404.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_4518404
loop_
_publ_author_name
'Xie, Guanying'
'Wang, Lei'
'Li, Peizhou'
'Song, Shuang'
'Yao, Changlin'
'Wang, Shanpeng'
'Liu, Yang'
'Wang, Zhen'
'Wang, Xinyuan'
'Tao, Xutang'
_publ_section_title
;
 Low-Dimensional Hybrid Lead Iodide Perovskites Single Crystals via
 Bifunctional Amino Acid Cross-Linkage: Structural Diversity and
 Properties Controllability.
;
_journal_issue                   2
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              3325
_journal_page_last               3335
_journal_paper_doi               10.1021/acsami.0c16402
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C2 H2 I2 N O2 Pb'
_chemical_formula_weight         533.04
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.5319(3)
_cell_length_b                   4.5319(3)
_cell_length_c                   29.629(2)
_cell_measurement_reflns_used    1646
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      63.20
_cell_measurement_theta_min      7.81
_cell_volume                     527.00(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            1658
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.204
_diffrn_reflns_theta_min         7.806
_exptl_absorpt_coefficient_mu    78.396
_exptl_crystal_density_diffrn    5.039
_exptl_crystal_description       block
_exptl_crystal_F_000             675
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.622
_refine_diff_density_min         -4.504
_refine_diff_density_rms         0.913
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         515
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+220.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2754
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.831
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                503
_reflns_number_total             515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c16402_si_001.cif
_cod_data_source_block           znz5655_0m_b_sq
_cod_depositor_comments
'Adding full bibliography for 4518400--4518404.cif.'
_cod_original_cell_volume        527.00(8)
_cod_database_code               4518404
_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_min   0.047
_shelx_estimated_absorpt_t_max   0.047
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Pb1 Pb 2.000000 1.000000 0.7848(2) 0.0505(15) Uani 1 3 d S T P A .
I1 I 1.666667 0.333333 0.7194(2) 0.033(2) Uani 1 3 d S T P . .
I2 I 1.333333 0.666667 0.84637(17) 0.040(3) Uani 1 3 d S T P . .
N_1 N 1.29(5) 0.11(4) 0.668(4) 0.059(11) Uani 0.3333 1 d D U P A -1
CA_1 C 1.37(5) 0.17(3) 0.619(4) 0.059(8) Uani 0.3333 1 d D U P A -1
HAA_1 H 1.602236 0.361759 0.614606 0.071 Uiso 0.3333 1 calc R U P A -1
HAAB_1 H 1.206161 0.226935 0.604236 0.071 Uiso 0.3333 1 calc R U P A -1
C_1 C 1.33(2) -0.164(16) 0.601(2) 0.059(8) Uani 0.3333 1 d D U P A -1
O_1 O 1.325132 -0.379543 0.625274 0.056 Uani 0.3333 1 d D U P A -1
OXT_1 O 1.30(4) -0.19(3) 0.557(2) 0.062(11) Uani 0.3333 1 d D U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 '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
I2 Pb1 I2 90.56(18) 1_665 1_655 ?
I2 Pb1 I2 90.56(18) 1_665 . ?
I2 Pb1 I2 90.56(18) 1_655 . ?
I2 Pb1 I1 178.3(2) 1_665 . ?
I2 Pb1 I1 90.61(9) 1_655 . ?
I2 Pb1 I1 90.61(9) . . ?
I2 Pb1 I1 90.61(9) 1_665 1_665 ?
I2 Pb1 I1 90.61(9) 1_655 1_665 ?
I2 Pb1 I1 178.3(2) . 1_665 ?
I1 Pb1 I1 88.2(2) . 1_665 ?
I2 Pb1 I1 90.61(9) 1_665 1_565 ?
I2 Pb1 I1 178.3(2) 1_655 1_565 ?
I2 Pb1 I1 90.61(9) . 1_565 ?
I1 Pb1 I1 88.2(2) . 1_565 ?
I1 Pb1 I1 88.2(2) 1_665 1_565 ?
N_1 I1 Pb1 139(4) . . ?
N_1 I1 Pb1 131(5) . 1_545 ?
Pb1 I1 Pb1 88.2(2) . 1_545 ?
N_1 I1 Pb1 82(4) . 1_445 ?
Pb1 I1 Pb1 88.2(2) . 1_445 ?
Pb1 I1 Pb1 88.2(2) 1_545 1_445 ?
Pb1 I2 Pb1 90.56(18) 1_445 1_455 ?
Pb1 I2 Pb1 90.56(18) 1_445 . ?
Pb1 I2 Pb1 90.56(18) 1_455 . ?
CA_1 N_1 I1 123(10) . . ?
N_1 CA_1 C_1 105(6) . . ?
N_1 CA_1 HAA_1 110.8 . . ?
C_1 CA_1 HAA_1 110.9 . . ?
N_1 CA_1 HAAB_1 110.6 . . ?
C_1 CA_1 HAAB_1 110.7 . . ?
HAA_1 CA_1 HAAB_1 108.8 . . ?
O_1 C_1 OXT_1 125(5) . . ?
O_1 C_1 CA_1 123(5) . . ?
OXT_1 C_1 CA_1 113(5) . . ?
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 I2 3.189(5) 1_665 ?
Pb1 I2 3.189(5) 1_655 ?
Pb1 I2 3.189(5) . ?
Pb1 I1 3.256(6) . ?
Pb1 I1 3.256(6) 1_665 ?
Pb1 I1 3.256(6) 1_565 ?
I1 N_1 2.13(18) . ?
N_1 CA_1 1.47(7) . ?
CA_1 C_1 1.54(4) . ?
CA_1 HAA_1 0.9900 . ?
CA_1 HAAB_1 0.9900 . ?
C_1 O_1 1.21(3) . ?
C_1 OXT_1 1.31(3) . ?
