#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:20:15 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559948.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_1559948
loop_
_publ_author_name
'Li, Dong'
'Wu, Wentao'
'Han, Shiguo'
'Liu, Xitao'
'Peng, Yu'
'Li, Xiaoqi'
'Li, Lina'
'Hong, Maochun'
'Luo, Junhua'
_publ_section_title
;
 A reduced-dimensional polar hybrid perovskite for self-powered
 broad-spectrum photodetection
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3050
_journal_page_last               3054
_journal_paper_doi               10.1039/D0SC06112C
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         '0.5(I20 Pb6), C2 H12 N2, C8 H22 I2 N2'
_chemical_formula_sum            'C10 H34 I12 N4 Pb3'
_chemical_formula_weight         2354.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-22 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.832(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.909(2)
_cell_length_b                   9.012(3)
_cell_length_c                   27.896(8)
_cell_measurement_reflns_used    8253
_cell_measurement_temperature    385(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.37
_cell_volume                     2237.0(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      385.05
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.193
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.550
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_refine_diff_density_max         6.355
_refine_diff_density_min         -3.712
_refine_diff_density_rms         0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1452P)²+146.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1684
_reflns_number_total             2111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06112c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1559948--1559949.cif.'
_cod_original_cell_volume        2237.1(11)
_cod_database_code               1559948
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: H6C(0.5) H6D(0.5) H6E(0.5) H8A(0.5) H8B(0.5) H8C(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H27A(0.5) H27B(0.5) H60A(0.5) H60B(0.5) I29(0.5)
 Fixed U11: Pb00(0.047846) Pb1(0.051974) I003(0.087806) I004(0.115715)
 I005(0.171714) I006(0.218042) N6(0.410025) C8(0.41103) N5(0.713406)
 C6(0.727327) C15(0.730745) C27(0.73204) C60(0.732263) I29(0.2829)
 Fixed U12: Pb00(0) Pb1(0) I003(0.048207) I004(-0.078194) I005(0) I006(0)
 N6(0) C8(0) N5(0) C6(0.000148) C15(0.002151) C27(0) C60(0) I29(-0.054264)
 Fixed U13: Pb00(0.001482) Pb1(0.000085) I003(-0.002739) I004(0.000477)
 I005(0.006278) I006(0.00393) N6(-0.000257) C8(-0.000307) N5(-0.141744) C6(-
 0.150706) C15(-0.155008) C27(-0.168172) C60(-0.160409) I29(-0.015491)
 Fixed U22: Pb00(0.043) Pb1(0.046) I003(0.082) I004(0.108) I005(0.269)
 I006(0.474) N6(0.41) C8(0.411) N5(0.271) C6(0.279) C15(0.284) C27(0.284)
 C60(0.288) I29(0.244)
 Fixed U23: Pb00(0) Pb1(0) I003(-0.003) I004(0.002) I005(0) I006(0) N6(0)
 C8(0) N5(0) C6(-0.003) C15(-0.003) C27(0) C60(0) I29(0.004)
 Fixed U33: Pb00(0.051) Pb1(0.059) I003(0.278) I004(0.213) I005(0.035)
 I006(0.042) N6(0.41) C8(0.411) N5(0.133) C6(0.132) C15(0.138) C27(0.141)
 C60(0.146) I29(0.131)
 Fixed Uiso: Pb00(0.047) Pb1(0.052) I003(0.15) I004(0.145) I005(0.159)
 I006(0.245) N6(0.41) H6C(0.492) H6D(0.492) H6E(0.492) C8(0.411) H8A(0.616)
 H8B(0.616) H8C(0.616) N5(0.372) H5A(0.447) H5B(0.447) H5C(0.447) C6(0.379)
 H6A(0.455) H6B(0.455) C15(0.384) H15A(0.461) H15B(0.461) C27(0.385)
 H27A(0.462) H27B(0.462) C60(0.389) H60A(0.466) H60B(0.466) I29(0.22)
 Fixed X: Pb00(0.5) I004(0.25) H6C(0.593) H6D(0.5182) H6E(0.5368) H8A(0.2955)
 H8B(0.3514) H8C(0.3778) H5A(0.4954) H5B(0.367) H5C(0.518) H6A(0.5776)
 H6B(0.4547) H15A(0.4292) H15B(0.3145) H27A(0.4127) H27B(0.2943) H60A(0.2555)
 H60B(0.1633)
 Fixed Y: Pb00(0.5) Pb1(0.5) I004(0.25) I005(0.5) I006(0.5) N6(0) H6C(0.0223)
 H6D(0.0671) H6E(-0.0894) C8(0) H8A(-0.0316) H8B(0.0983) H8C(-0.0668) N5(0)
 H5A(-0.0826) H5B(0.0153) H5C(0.0765) H6A(0.0068) H6B(-0.1177) H15A(0.1502)
 H15B(0.1427) C27(0) H27A(-0.0206) H27B(0.1018) C60(0) H60A(-0.1018)
 H60B(0.0443)
 Fixed Z: Pb00(0.5) I004(0.5) H6C(0.4064) H6D(0.3613) H6E(0.3725) H8A(0.385)
 H8B(0.4187) H8C(0.4347) H5A(0.2064) H5B(0.1984) H5C(0.2025) H6A(0.1308)
 H6B(0.1297) H15A(0.0914) H15B(0.1322) H27A(0.0273) H27B(0.0153) H60A(0.0883)
 H60B(0.0789)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Pb00 Pb 0.5000 0.5000 0.5000 0.047 Uani 1 4 d S T P . .
Pb1 Pb 0.53713(2) 0.5000 0.73152(2) 0.052 Uani 1 2 d S T P . .
I003 I 0.28402(2) 0.74737(2) 0.72876(2) 0.150 Uani 1 1 d . . . . .
I004 I 0.2500 0.2500 0.5000 0.145 Uani 1 2 d S T P . .
I005 I 0.51790(2) 0.5000 0.61365(2) 0.159 Uani 1 2 d DS T P . .
I006 I 0.56463(2) 0.5000 0.84054(2) 0.245 Uani 1 2 d S T P . .
N6 N 0.52004(2) 0.0000 0.38470(2) 0.410 Uani 1 2 d DS TU P . .
H6C H 0.5930 0.0223 0.4064 0.492 Uiso 0.5 1 calc GR . . A -1
H6D H 0.5182 0.0671 0.3613 0.492 Uiso 0.5 1 calc GR . . A -1
H6E H 0.5368 -0.0894 0.3725 0.492 Uiso 0.5 1 calc GR . . A -1
C8 C 0.37315(2) 0.0000 0.40782(2) 0.411 Uani 1 2 d DS TU P . .
H8A H 0.2955 -0.0316 0.3850 0.616 Uiso 0.5 1 calc GR . . B -1
H8B H 0.3514 0.0983 0.4187 0.616 Uiso 0.5 1 calc GR . . B -1
H8C H 0.3778 -0.0668 0.4347 0.616 Uiso 0.5 1 calc GR . . B -1
N5 N 0.46264(2) 0.0000 0.19192(2) 0.372 Uani 1 2 d DS TU P . .
H5A H 0.4954 -0.0826 0.2064 0.447 Uiso 0.5 1 calc GR . . C -1
H5B H 0.3670 0.0153 0.1984 0.447 Uiso 0.5 1 calc GR . . C -1
H5C H 0.5180 0.0765 0.2025 0.447 Uiso 0.5 1 calc GR . . C -1
C6 C 0.47524(2) -0.01554(2) 0.13877(2) 0.379 Uani 0.5 1 d D U . D -1
H6A H 0.5776 0.0068 0.1308 0.455 Uiso 0.5 1 calc R . . D -1
H6B H 0.4547 -0.1177 0.1297 0.455 Uiso 0.5 1 calc R . . D -1
C15 C 0.37078(2) 0.08318(2) 0.11030(2) 0.384 Uani 0.5 1 d D U . D -1
H15A H 0.4292 0.1502 0.0914 0.461 Uiso 0.5 1 calc R . . D -1
H15B H 0.3145 0.1427 0.1322 0.461 Uiso 0.5 1 calc R . . D -1
C27 C 0.30573(2) 0.0000 0.02615(2) 0.385 Uani 1 2 d DS TU P . .
H27A H 0.4127 -0.0206 0.0273 0.462 Uiso 0.5 1 calc R . . E .
H27B H 0.2943 0.1018 0.0153 0.462 Uiso 0.5 1 calc R . . . .
C60 C 0.26211(2) 0.0000 0.07724(2) 0.389 Uani 1 2 d DS TU P D .
H60A H 0.2555 -0.1018 0.0883 0.466 Uiso 0.5 1 calc R . . . .
H60B H 0.1633 0.0443 0.0789 0.466 Uiso 0.5 1 calc R . . . .
I29 I 0.21601(2) -0.12596(2) -0.02724(2) 0.220 Uani 0.5 1 d D U . E -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_
_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
I004 Pb00 I004 180.0 . 3 ?
I004 Pb00 I004 180.0 2_656 4_556 ?
I004 Pb00 I004 89.34(2) 3 4_556 ?
I004 Pb00 I004 89.34(2) . 2_656 ?
I004 Pb00 I004 90.66(2) . 4_556 ?
I004 Pb00 I004 90.66(2) 3 2_656 ?
I005 Pb00 I004 89.964(7) 5_666 . ?
I005 Pb00 I004 89.964(7) 5_666 4_556 ?
I005 Pb00 I004 90.036(7) 5_666 3 ?
I005 Pb00 I004 90.036(7) . . ?
I005 Pb00 I004 89.964(7) . 2_656 ?
I005 Pb00 I004 90.036(7) 5_666 2_656 ?
I005 Pb00 I004 90.036(7) . 4_556 ?
I005 Pb00 I004 89.964(7) . 3 ?
I005 Pb00 I005 180.0 5_666 . ?
I003 Pb1 I003 89.31(2) . 8_565 ?
I003 Pb1 I003 177.0 6_565 8_565 ?
I003 Pb1 I003 177.0 . 3_545 ?
I003 Pb1 I003 91.84(2) 8_565 3_545 ?
I003 Pb1 I003 89.31(2) 6_565 3_545 ?
I003 Pb1 I003 89.41(2) 6_565 . ?
I003 Pb1 I005 88.717(7) 3_545 . ?
I003 Pb1 I005 88.717(7) 8_565 . ?
I003 Pb1 I005 88.500(7) . . ?
I003 Pb1 I005 88.500(7) 6_565 . ?
I006 Pb1 I003 92.659(7) . 6_565 ?
I006 Pb1 I003 90.148(8) . 8_565 ?
I006 Pb1 I003 92.659(7) . . ?
I006 Pb1 I003 90.148(7) . 3_545 ?
I006 Pb1 I005 178.368(1) . . ?
Pb1 I003 Pb1 176.964(1) . 3_455 ?
Pb00 I004 Pb00 180.0 3_445 . ?
Pb00 I005 Pb1 179.9 . . ?
C15 C6 N5 113.362(13) . . ?
C6 C15 C60 113.321(19) . . ?
C60 C27 I29 126.472(14) . . ?
C27 C60 C15 113.245(15) . . ?
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
Pb00 I004 3.1681(6) . ?
Pb00 I004 3.1681(6) 2_656 ?
Pb00 I004 3.1681(6) 4_556 ?
Pb00 I004 3.1681(6) 3 ?
Pb00 I005 3.1666(9) . ?
Pb00 I005 3.1665(10) 5_666 ?
Pb1 I003 3.1693(6) 3_545 ?
Pb1 I003 3.1692(6) . ?
Pb1 I003 3.1692(6) 6_565 ?
Pb1 I003 3.1693(6) 8_565 ?
Pb1 I005 3.2842(10) . ?
Pb1 I006 3.0390(9) . ?
I003 Pb1 3.1693(6) 3_455 ?
I004 Pb00 3.1681(6) 3_445 ?
N6 C8 1.4873(3) . ?
N5 C6 1.4990(4) . ?
C6 C15 1.4884(3) . ?
C15 C60 1.5039(3) . ?
C27 C60 1.4957(4) . ?
C27 I29 2.0070(4) . ?
