#------------------------------------------------------------------------------
#$Date: 2021-02-11 10:25:59 +0200 (Thu, 11 Feb 2021) $
#$Revision: 261882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560324.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_1560324
loop_
_publ_author_name
'Hao, Yanhuan'
'Wang, Jiawei'
'Wei, Zhenhong'
'Yu, Hui'
'Cai, Hu'
_publ_section_title
;
 The influence of stoichiometry on the structure and fluorescence of two
 organic--inorganic hybrid complexes incorporating of
 2-(2-aminoethyl)-1-methylpyrrolidine and lead iodide
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              184
_journal_page_last               188
_journal_paper_doi               10.1016/j.jssc.2017.09.007
_journal_volume                  256
_journal_year                    2017
_chemical_formula_moiety         'C7 H18 N2, I6 Pb2'
_chemical_formula_sum            'C7 H18 I6 N2 Pb2'
_chemical_formula_weight         1306.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.159(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.838(3)
_cell_length_b                   25.272(10)
_cell_length_c                   12.028(5)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.36
_cell_volume                     2337.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18090
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    22.299
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.711
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.751
_refine_diff_density_min         -2.404
_refine_diff_density_rms         0.671
_refine_ls_extinction_coef       0.00183(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3916
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-256-184.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2337.3(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.27006(5) 0.545227(15) 0.05229(4) 0.03158(15) Uani 1 1 d . . .
Pb2 Pb 0.21983(5) 0.364862(16) -0.11125(4) 0.03136(16) Uani 1 1 d . . .
I1 I 0.03236(12) 0.30570(3) -0.32435(7) 0.0484(3) Uani 1 1 d . . .
I2 I 0.38556(11) 0.25698(3) -0.02803(8) 0.0432(2) Uani 1 1 d . . .
I3 I 0.50130(10) 0.59488(3) 0.27066(8) 0.0407(2) Uani 1 1 d . . .
I4 I 0.09288(10) 0.65561(3) -0.01614(8) 0.0379(2) Uani 1 1 d . . .
I5 I 0.03633(9) 0.48595(3) -0.18121(7) 0.0339(2) Uani 1 1 d . . .
I6 I 0.45278(9) 0.42844(3) 0.11320(7) 0.0328(2) Uani 1 1 d . . .
N1 N -0.3700(13) 0.2334(3) -0.7477(10) 0.043(3) Uani 1 1 d . . .
H1A H -0.2778 0.2178 -0.7665 0.064 Uiso 1 1 calc R . .
H1B H -0.4642 0.2260 -0.7996 0.064 Uiso 1 1 calc R . .
H1C H -0.3844 0.2215 -0.6805 0.064 Uiso 1 1 calc R . .
N2 N 0.0118(13) 0.3790(4) -0.5736(9) 0.045(3) Uani 1 1 d . . .
H2 H 0.0357 0.3553 -0.5158 0.054 Uiso 1 1 calc R . .
C1 C -0.3426(16) 0.2916(4) -0.7416(12) 0.043(3) Uani 1 1 d . . .
H1D H -0.4417 0.3085 -0.7192 0.052 Uiso 1 1 calc R . .
H1E H -0.3334 0.3049 -0.8159 0.052 Uiso 1 1 calc R . .
C2 C -0.1811(16) 0.3052(4) -0.6584(12) 0.043(3) Uani 1 1 d . . .
H2A H -0.0806 0.2911 -0.6846 0.052 Uiso 1 1 calc R . .
H2B H -0.1854 0.2891 -0.5858 0.052 Uiso 1 1 calc R . .
C3 C -0.1631(14) 0.3646(4) -0.6446(10) 0.034(3) Uani 1 1 d . . .
H3 H -0.1773 0.3815 -0.7192 0.041 Uiso 1 1 calc R . .
C4 C -0.2885(17) 0.3893(5) -0.5765(13) 0.055(4) Uani 1 1 d . . .
H4A H -0.3989 0.3976 -0.6255 0.066 Uiso 1 1 calc R . .
H4B H -0.3092 0.3654 -0.5175 0.066 Uiso 1 1 calc R . .
C5 C -0.202(2) 0.4380(6) -0.5269(16) 0.077(5) Uani 1 1 d . . .
H5A H -0.2245 0.4432 -0.4510 0.092 Uiso 1 1 calc R . .
H5B H -0.2472 0.4683 -0.5727 0.092 Uiso 1 1 calc R . .
C6 C -0.007(2) 0.4321(5) -0.5230(13) 0.060(4) Uani 1 1 d . . .
H6A H 0.0345 0.4598 -0.5668 0.072 Uiso 1 1 calc R . .
H6B H 0.0568 0.4337 -0.4456 0.072 Uiso 1 1 calc R . .
C7 C 0.1598(17) 0.3770(6) -0.6377(15) 0.068(5) Uani 1 1 d . . .
H7A H 0.1799 0.3409 -0.6569 0.101 Uiso 1 1 calc R . .
H7B H 0.2631 0.3911 -0.5911 0.101 Uiso 1 1 calc R . .
H7C H 0.1302 0.3976 -0.7057 0.101 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'
I I -0.4742 1.8119 '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
I3 Pb1 I4 91.06(3) . .
I3 Pb1 I5 93.37(4) . 3_565
I4 Pb1 I5 90.60(3) . 3_565
I3 Pb1 I6 94.78(4) . 3_665
I4 Pb1 I6 88.40(3) . 3_665
I5 Pb1 I6 171.81(3) 3_565 3_665
I3 Pb1 I6 90.93(3) . .
I4 Pb1 I6 177.74(3) . .
I5 Pb1 I6 90.36(3) 3_565 .
I6 Pb1 I6 90.36(3) 3_665 .
I3 Pb1 I5 176.82(2) . .
I4 Pb1 I5 91.98(3) . .
I5 Pb1 I5 87.52(3) 3_565 .
I6 Pb1 I5 84.39(3) 3_665 .
I6 Pb1 I5 86.01(3) . .
I1 Pb2 I2 86.81(3) . .
I1 Pb2 I4 91.95(4) . 3_565
I2 Pb2 I4 90.87(3) . 3_565
I1 Pb2 I3 85.98(4) . 3_665
I2 Pb2 I3 100.00(3) . 3_665
I4 Pb2 I3 168.79(3) 3_565 3_665
I1 Pb2 I6 175.56(3) . .
I2 Pb2 I6 91.86(3) . .
I4 Pb2 I6 92.31(4) 3_565 .
I3 Pb2 I6 90.08(3) 3_665 .
I1 Pb2 I5 96.86(3) . .
I2 Pb2 I5 175.49(3) . .
I4 Pb2 I5 86.40(3) 3_565 .
I3 Pb2 I5 82.91(3) 3_665 .
I6 Pb2 I5 84.66(3) . .
Pb1 I3 Pb2 88.71(4) . 3_665
Pb1 I4 Pb2 94.13(3) . 3_565
Pb1 I5 Pb1 92.48(3) 3_565 .
Pb1 I5 Pb2 88.84(3) 3_565 .
Pb1 I5 Pb2 93.30(3) . .
Pb1 I6 Pb1 89.64(3) 3_665 .
Pb1 I6 Pb2 86.00(3) 3_665 .
Pb1 I6 Pb2 95.99(3) . .
C1 N1 H1A 109.5 . .
C1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C6 N2 C3 107.2(9) . .
C6 N2 C7 112.8(10) . .
C3 N2 C7 113.9(11) . .
C6 N2 H2 107.6 . .
C3 N2 H2 107.6 . .
C7 N2 H2 107.6 . .
N1 C1 C2 110.8(10) . .
N1 C1 H1D 109.5 . .
C2 C1 H1D 109.5 . .
N1 C1 H1E 109.5 . .
C2 C1 H1E 109.5 . .
H1D C1 H1E 108.1 . .
C1 C2 C3 110.5(10) . .
C1 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N2 C3 C2 110.9(9) . .
N2 C3 C4 101.8(10) . .
C2 C3 C4 114.1(10) . .
N2 C3 H3 109.9 . .
C2 C3 H3 109.9 . .
C4 C3 H3 109.9 . .
C5 C4 C3 105.5(11) . .
C5 C4 H4A 110.6 . .
C3 C4 H4A 110.6 . .
C5 C4 H4B 110.6 . .
C3 C4 H4B 110.6 . .
H4A C4 H4B 108.8 . .
C4 C5 C6 108.0(12) . .
C4 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
C4 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
N2 C6 C5 104.7(10) . .
N2 C6 H6A 110.8 . .
C5 C6 H6A 110.8 . .
N2 C6 H6B 110.8 . .
C5 C6 H6B 110.8 . .
H6A C6 H6B 108.9 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I3 3.1489(13) .
Pb1 I4 3.1535(13) .
Pb1 I5 3.1989(12) 3_565
Pb1 I6 3.2859(12) 3_665
Pb1 I6 3.3004(13) .
Pb1 I5 3.3905(13) .
Pb2 I1 3.0832(13) .
Pb2 I2 3.1015(13) .
Pb2 I4 3.1743(12) 3_565
Pb2 I3 3.3332(12) 3_665
Pb2 I6 3.3608(12) .
Pb2 I5 3.4165(14) .
I3 Pb2 3.3332(12) 3_665
I4 Pb2 3.1743(12) 3_565
I5 Pb1 3.1989(12) 3_565
I6 Pb1 3.2859(12) 3_665
N1 C1 1.487(13) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N2 C6 1.492(15) .
N2 C3 1.513(14) .
N2 C7 1.512(16) .
N2 H2 0.9100 .
C1 C2 1.493(17) .
C1 H1D 0.9700 .
C1 H1E 0.9700 .
C2 C3 1.514(15) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.530(16) .
C3 H3 0.9800 .
C4 C5 1.471(18) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.53(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
