#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202663.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_7202663
loop_
_publ_author_name
'Billing, David G.'
'Lemmerer, Andreas'
_publ_section_title
;
 Inorganic?organic hybrid materials incorporating primary cyclic
 ammonium cations: The lead iodide series
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              236
_journal_paper_doi               10.1039/b618196a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '2(C5 H12 N), I4 Pb'
_chemical_formula_sum            'C10 H24 I4 N2 Pb'
_chemical_formula_weight         887.1
_chemical_name_common            bis(cyclopentylammonium)tetraiodoplumbate(ii)
_chemical_name_systematic
;
bis(cyclopentylammonium)tetraiodoplumbate(II)
;
_space_group_IT_number           14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-10-26T14:51:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.57(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.00(2)
_cell_length_b                   8.928(14)
_cell_length_c                   8.949(15)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.982
_cell_measurement_theta_min      3.0695
_cell_volume                     1060(3)
_computing_cell_refinement       'Bruker SAINT+ (Bruker, 1999)'
_computing_data_collection       'Bruker SMART-NT (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT+ (Bruker, 1999)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2002)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5946
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    13.765
_exptl_absorpt_correction_T_max  0.5485
_exptl_absorpt_correction_T_min  0.0473
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker XPREP (Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         7.066
_refine_diff_density_min         -4.087
_refine_diff_density_rms         0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.093
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1999P)²+4.2325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.261
_reflns_number_gt                1625
_reflns_number_total             1864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618196a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202663
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
C1A C 0.277(3) 0.447(7) 0.104(7) 0.072(7) Uani 0.40(3) 1 d PDU A 1
H1A H 0.2651 0.3654 0.0273 0.086 Uiso 0.40(3) 1 calc PR A 1
C2A C 0.282(4) 0.567(8) 0.007(9) 0.073(7) Uani 0.40(3) 1 d PDU A 1
H2A1 H 0.2456 0.6532 0.0275 0.087 Uiso 0.40(3) 1 calc PR A 1
H2A2 H 0.2541 0.5397 -0.1033 0.087 Uiso 0.40(3) 1 calc PR A 1
C3A C 0.384(4) 0.594(8) 0.050(10) 0.078(7) Uani 0.40(3) 1 d PDU A 1
H3A1 H 0.4043 0.5956 -0.0444 0.093 Uiso 0.40(3) 1 calc PR A 1
H3A2 H 0.3983 0.6919 0.0987 0.093 Uiso 0.40(3) 1 calc PR A 1
C4A C 0.441(3) 0.487(9) 0.153(9) 0.078(7) Uani 0.40(3) 1 d PDU A 1
H4A1 H 0.4908 0.5348 0.2415 0.094 Uiso 0.40(3) 1 calc PR A 1
H4A2 H 0.4751 0.4218 0.1001 0.094 Uiso 0.40(3) 1 calc PR A 1
C5A C 0.372(3) 0.408(8) 0.203(9) 0.076(7) Uani 0.40(3) 1 d PDU A 1
H5A1 H 0.3782 0.4338 0.3115 0.091 Uiso 0.40(3) 1 calc PR A 1
H5A2 H 0.3823 0.3012 0.1976 0.091 Uiso 0.40(3) 1 calc PR A 1
N1A N 0.187(4) 0.431(8) 0.153(8) 0.061(10) Uani 0.40(3) 1 d PDU A 1
H1A1 H 0.2052 0.3997 0.253 0.092 Uiso 0.40(3) 1 calc PR A 1
H1A2 H 0.1455 0.3635 0.0919 0.092 Uiso 0.40(3) 1 calc PR A 1
H1A3 H 0.1554 0.5183 0.145 0.092 Uiso 0.40(3) 1 calc PR A 1
C1B C 0.283(3) 0.524(5) 0.220(5) 0.068(6) Uani 0.60(3) 1 d PDU A 2
H1B H 0.2698 0.6011 0.2889 0.081 Uiso 0.60(3) 1 calc PR A 2
C2B C 0.277(3) 0.602(6) 0.083(5) 0.072(7) Uani 0.60(3) 1 d PDU A 2
H2B1 H 0.2464 0.5412 -0.0099 0.086 Uiso 0.60(3) 1 calc PR A 2
H2B2 H 0.2386 0.6937 0.0753 0.086 Uiso 0.60(3) 1 calc PR A 2
C3B C 0.377(3) 0.632(6) 0.102(6) 0.076(7) Uani 0.60(3) 1 d PDU A 2
H3B1 H 0.3917 0.6005 0.0075 0.091 Uiso 0.60(3) 1 calc PR A 2
H3B2 H 0.3884 0.7387 0.1137 0.091 Uiso 0.60(3) 1 calc PR A 2
C4B C 0.443(3) 0.560(7) 0.230(6) 0.080(7) Uani 0.60(3) 1 d PDU A 2
H4B1 H 0.484 0.6321 0.3044 0.096 Uiso 0.60(3) 1 calc PR A 2
H4B2 H 0.4871 0.4929 0.1975 0.096 Uiso 0.60(3) 1 calc PR A 2
C5B C 0.382(2) 0.480(6) 0.298(7) 0.077(7) Uani 0.60(3) 1 d PDU A 2
H5B1 H 0.4004 0.5028 0.4096 0.092 Uiso 0.60(3) 1 calc PR A 2
H5B2 H 0.3902 0.3735 0.2857 0.092 Uiso 0.60(3) 1 calc PR A 2
N1B N 0.2027(18) 0.412(4) 0.208(4) 0.040(6) Uani 0.60(3) 1 d PDU A 2
H1B1 H 0.2117 0.3711 0.3024 0.06 Uiso 0.60(3) 1 calc PR A 2
H1B2 H 0.2055 0.3407 0.14 0.06 Uiso 0.60(3) 1 calc PR A 2
H1B3 H 0.1427 0.4563 0.1749 0.06 Uiso 0.60(3) 1 calc PR A 2
I1 I 0.23966(13) 1.0312(3) 0.1161(5) 0.0861(8) Uani 1 1 d . . .
I2 I -0.00357(13) 1.19336(13) 0.30415(17) 0.0555(5) Uani 1 1 d . . .
Pb1 Pb 0 1 0 0.0496(5) Uani 1 2 d S . .
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 0 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.02
1 0 0 0.02
1 0 -2 0.12
-1 0 2 0.12
0 -1 0 0.19
0 1 0 0.19
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
C2A C1A C5A 111(3) . . ?
C2A C1A N1A 119(4) . . ?
C5A C1A N1A 121(4) . . ?
C2A C1A H1A 99.7 . . ?
C5A C1A H1A 99.7 . . ?
N1A C1A H1A 99.7 . . ?
C1A C2A C3A 103(3) . . ?
C1A C2A H2A1 111.3 . . ?
C3A C2A H2A1 111.3 . . ?
C1A C2A H2A2 111.3 . . ?
C3A C2A H2A2 111.3 . . ?
H2A1 C2A H2A2 109.2 . . ?
C4A C3A C2A 113(3) . . ?
C4A C3A H3A1 109.1 . . ?
C2A C3A H3A1 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
C2A C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.8 . . ?
C3A C4A C5A 105(3) . . ?
C3A C4A H4A1 110.8 . . ?
C5A C4A H4A1 110.8 . . ?
C3A C4A H4A2 110.8 . . ?
C5A C4A H4A2 110.8 . . ?
H4A1 C4A H4A2 108.9 . . ?
C4A C5A C1A 107(3) . . ?
C4A C5A H5A1 110.4 . . ?
C1A C5A H5A1 110.4 . . ?
C4A C5A H5A2 110.4 . . ?
C1A C5A H5A2 110.4 . . ?
H5A1 C5A H5A2 108.6 . . ?
C1A N1A H1A1 109.5 . . ?
C1A N1A H1A2 109.5 . . ?
H1A1 N1A H1A2 109.5 . . ?
C1A N1A H1A3 109.5 . . ?
H1A1 N1A H1A3 109.5 . . ?
H1A2 N1A H1A3 109.5 . . ?
C2B C1B C5B 110(3) . . ?
C2B C1B N1B 117(3) . . ?
C5B C1B N1B 117(3) . . ?
C2B C1B H1B 103.5 . . ?
C5B C1B H1B 103.5 . . ?
N1B C1B H1B 103.5 . . ?
C3B C2B C1B 103(3) . . ?
C3B C2B H2B1 111.3 . . ?
C1B C2B H2B1 111.3 . . ?
C3B C2B H2B2 111.3 . . ?
C1B C2B H2B2 111.3 . . ?
H2B1 C2B H2B2 109.2 . . ?
C4B C3B C2B 113(3) . . ?
C4B C3B H3B1 108.9 . . ?
C2B C3B H3B1 108.9 . . ?
C4B C3B H3B2 108.9 . . ?
C2B C3B H3B2 108.9 . . ?
H3B1 C3B H3B2 107.7 . . ?
C3B C4B C5B 105(3) . . ?
C3B C4B H4B1 110.7 . . ?
C5B C4B H4B1 110.7 . . ?
C3B C4B H4B2 110.7 . . ?
C5B C4B H4B2 110.7 . . ?
H4B1 C4B H4B2 108.8 . . ?
C4B C5B C1B 107(3) . . ?
C4B C5B H5B1 110.3 . . ?
C1B C5B H5B1 110.3 . . ?
C4B C5B H5B2 110.3 . . ?
C1B C5B H5B2 110.3 . . ?
H5B1 C5B H5B2 108.6 . . ?
C1B N1B H1B1 109.5 . . ?
C1B N1B H1B2 109.5 . . ?
H1B1 N1B H1B2 109.5 . . ?
C1B N1B H1B3 109.5 . . ?
H1B1 N1B H1B3 109.5 . . ?
H1B2 N1B H1B3 109.5 . . ?
Pb1 I2 Pb1 154.57(5) . 2 ?
I1 Pb1 I1 180.00(9) . 3_575 ?
I1 Pb1 I2 88.62(9) . . ?
I1 Pb1 I2 91.38(9) 3_575 . ?
I1 Pb1 I2 91.38(9) . 3_575 ?
I1 Pb1 I2 88.62(9) 3_575 3_575 ?
I2 Pb1 I2 180 . 3_575 ?
I1 Pb1 I2 86.33(7) . 4_585 ?
I1 Pb1 I2 93.67(7) 3_575 4_585 ?
I2 Pb1 I2 90.14(12) . 4_585 ?
I2 Pb1 I2 89.86(12) 3_575 4_585 ?
I1 Pb1 I2 93.67(7) . 2_545 ?
I1 Pb1 I2 86.33(7) 3_575 2_545 ?
I2 Pb1 I2 89.86(12) . 2_545 ?
I2 Pb1 I2 90.14(12) 3_575 2_545 ?
I2 Pb1 I2 180 4_585 2_545 ?
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
C1A C2A 1.39(2) . ?
C1A C5A 1.39(2) . ?
C1A N1A 1.47(5) . ?
C1A H1A 0.98 . ?
C2A C3A 1.39(2) . ?
C2A H2A1 0.97 . ?
C2A H2A2 0.97 . ?
C3A C4A 1.39(2) . ?
C3A H3A1 0.97 . ?
C3A H3A2 0.97 . ?
C4A C5A 1.39(2) . ?
C4A H4A1 0.97 . ?
C4A H4A2 0.97 . ?
C5A H5A1 0.97 . ?
C5A H5A2 0.97 . ?
N1A H1A1 0.89 . ?
N1A H1A2 0.89 . ?
N1A H1A3 0.89 . ?
C1B C2B 1.39(3) . ?
C1B C5B 1.40(3) . ?
C1B N1B 1.48(5) . ?
C1B H1B 0.98 . ?
C2B C3B 1.39(3) . ?
C2B H2B1 0.97 . ?
C2B H2B2 0.97 . ?
C3B C4B 1.38(3) . ?
C3B H3B1 0.97 . ?
C3B H3B2 0.97 . ?
C4B C5B 1.39(3) . ?
C4B H4B1 0.97 . ?
C4B H4B2 0.97 . ?
C5B H5B1 0.97 . ?
C5B H5B2 0.97 . ?
N1B H1B1 0.89 . ?
N1B H1B2 0.89 . ?
N1B H1B3 0.89 . ?
I1 Pb1 3.193(6) . ?
I2 Pb1 3.237(4) . ?
I2 Pb1 3.242(4) 2 ?
Pb1 I1 3.193(6) 3_575 ?
Pb1 I2 3.237(4) 3_575 ?
Pb1 I2 3.242(4) 4_585 ?
Pb1 I2 3.242(4) 2_545 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A1 I1 0.89 3.19 3.98(7) 149.7 4_576
N1A H1A2 I2 0.89 2.8 3.58(7) 146.9 4_575
N1A H1A3 I2 0.89 2.79 3.59(7) 149.5 2_545
N1B H1B1 I1 0.89 2.85 3.56(3) 138 4_576
N1B H1B2 I1 0.89 2.82 3.57(4) 142.8 1_545
N1B H1B3 I2 0.89 2.92 3.73(3) 151.5 2_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A C2A C3A 2(9) . . . . ?
N1A C1A C2A C3A 150(7) . . . . ?
C1A C2A C3A C4A 7(10) . . . . ?
C2A C3A C4A C5A -13(11) . . . . ?
C3A C4A C5A C1A 13(9) . . . . ?
C2A C1A C5A C4A -10(9) . . . . ?
N1A C1A C5A C4A -157(7) . . . . ?
C5B C1B C2B C3B -13(6) . . . . ?
N1B C1B C2B C3B -150(5) . . . . ?
C1B C2B C3B C4B 8(7) . . . . ?
C2B C3B C4B C5B 0(8) . . . . ?
C3B C4B C5B C1B -8(7) . . . . ?
C2B C1B C5B C4B 14(7) . . . . ?
N1B C1B C5B C4B 150(5) . . . . ?
Pb1 I2 Pb1 I1 81.77(15) 2 . . . ?
Pb1 I2 Pb1 I1 -98.23(15) 2 . . 3_575 ?
Pb1 I2 Pb1 I2 -4.56(17) 2 . . 4_585 ?
Pb1 I2 Pb1 I2 175.44(17) 2 . . 2_545 ?
