#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:04:27 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/76/7237649.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_7237649
loop_
_publ_author_name
'Jung, Mi-Hee'
_publ_section_title
;
 Hydrophobic perovskites based on an alkylamine compound for high
 efficiency solar cells with improved environmental stability
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              14689
_journal_paper_doi               10.1039/C9TA01569H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C13 H0 I7 N3 Pb2'
_chemical_formula_weight         1500.84
_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'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-01-29 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.251(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.458(4)
_cell_length_b                   8.9432(8)
_cell_length_c                   8.8219(7)
_cell_measurement_reflns_used    15300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.261
_cell_measurement_theta_min      2.7165
_cell_volume                     3549.3(5)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.839
_diffrn_reflns_theta_min         0.892
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.824
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            cherry
_exptl_crystal_density_diffrn    2.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             2536
_refine_diff_density_max         5.496
_refine_diff_density_min         -2.495
_refine_diff_density_rms         0.958
_refine_ls_extinction_coef       0.00074(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0862
_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)+(0.1245P)²+35.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2431
_reflns_number_total             4395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ta01569h2.cif
_cod_data_source_block           H2A_a
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237649
_shelx_shelxl_version_number     2017/1
_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.
;
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
Pb1 Pb 0.42747(2) 0.25117(7) 0.69839(7) 0.0416(3) Uani 1 1 d . . .
C1 C 0.3596(7) 0.701(4) 0.671(5) 0.172(18) Uani 1 1 d D U .
N1 N 0.3759(5) 0.817(2) 0.599(3) 0.098(8) Uani 1 1 d D . .
I1 I 0.35830(4) 0.2110(2) 0.6656(2) 0.0771(6) Uani 1 1 d . . .
I2 I 0.43240(4) -0.04150(17) 0.90930(16) 0.0672(5) Uani 1 1 d . . .
N2 N 0.500000 -0.167(7) 0.750000 0.30(4) Uani 1 2 d DS TU P
C2 C 0.3277(6) 0.732(4) 0.662(6) 0.151(16) Uani 1 1 d D U .
I3 I 0.500000 0.2613(3) 0.750000 0.0677(7) Uani 1 2 d S T P
C3 C 0.3107(6) 0.620(4) 0.737(4) 0.156(16) Uani 1 1 d D . .
I4 I 0.42731(4) 0.54164(19) 0.48996(19) 0.0823(6) Uani 1 1 d . . .
C5 C 0.2598(7) 0.568(6) 0.802(5) 0.20(2) Uani 1 1 d D U .
C6 C 0.2286(7) 0.614(5) 0.759(5) 0.171(17) Uani 1 1 d D U .
C7 C 0.500000 -0.331(7) 0.750000 0.30(4) Uani 1 2 d DS TU P
C4 C 0.2786(6) 0.649(5) 0.707(4) 0.165(16) Uani 1 1 d D U .
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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4611 1.7922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.1439 9.9644 '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
I1 Pb1 I4 91.30(5) . 6_566
I1 Pb1 I4 96.95(5) . .
I4 Pb1 I4 89.521(19) 6_566 .
I1 Pb1 I2 92.48(5) . 6
I4 Pb1 I2 176.15(5) 6_566 6
I4 Pb1 I2 90.71(4) . 6
I1 Pb1 I2 86.89(5) . .
I4 Pb1 I2 90.83(4) 6_566 .
I4 Pb1 I2 176.14(5) . .
I2 Pb1 I2 88.684(19) 6 .
I1 Pb1 I3 174.36(5) . .
I4 Pb1 I3 89.45(5) 6_566 .
I4 Pb1 I3 88.65(5) . .
I2 Pb1 I3 86.71(4) 6 .
I2 Pb1 I3 87.51(5) . .
C2 C1 N1 113(2) . .
Pb1 I2 Pb1 159.35(6) 6_556 .
C1 C2 C3 115(2) . .
Pb1 I3 Pb1 176.82(8) 2_656 .
C4 C3 C2 112(2) . .
Pb1 I4 Pb1 161.03(7) 6_565 .
C4 C5 C6 110(2) . .
C3 C4 C5 117(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I1 3.1363(19) .
Pb1 I4 3.1710(14) 6_566
Pb1 I4 3.1820(15) .
Pb1 I2 3.1991(14) 6
Pb1 I2 3.2006(14) .
Pb1 I3 3.2644(8) .
C1 C2 1.470(10) .
C1 N1 1.473(10) .
N2 C7 1.467(10) .
C2 C3 1.472(10) .
C3 C4 1.468(10) .
C5 C4 1.468(10) .
C5 C6 1.474(10) .
