#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:40:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/67/7056762.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_7056762
loop_
_publ_author_name
'Yan, Zhi Shuo'
'Long, Ji Ying'
'Gong, Yun'
'Hua Lin, Jian'
_publ_section_title
;
 Three in situ-synthesized novel inorganic--organic hybrid materials based
 on metal (M = Bi, Pb) iodide and organoamine using one-pot reactions:
 structures, band gaps and optoelectronic properties
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              699
_journal_paper_doi               10.1039/C7NJ02815F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C18 H28 Bi2 I9 N5'
_chemical_formula_weight         1874.51
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7661(15)
_cell_length_b                   22.860(2)
_cell_length_c                   11.4060(11)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.810
_cell_measurement_theta_min      2.316
_cell_volume                     4371.6(7)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1549
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3950
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    14.410
_exptl_absorpt_correction_T_max  0.202
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.747
_refine_diff_density_min         -4.736
_refine_diff_density_rms         0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0859
_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)+(0.1426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2904
_reflns_number_gt                1754
_reflns_number_total             3950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02815f2.cif
_cod_data_source_block           151024g
_cod_depositor_comments
'Adding full bibliography for 7056762--7056764.cif.'
_cod_original_cell_volume        4371.7(7)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7056762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.14588(7) 0.15705(6) -0.00206(10) 0.0513(5) Uani 1 1 d .
I1 I 0.15562(17) 0.2500 -0.2177(2) 0.0566(9) Uani 1 2 d S
I2 I 0.26304(19) 0.2500 0.1326(3) 0.0690(10) Uani 1 2 d S
I3 I 0.00951(17) 0.2500 0.0870(3) 0.0594(9) Uani 1 2 d S
I4 I 0.13384(14) 0.08451(12) 0.2113(2) 0.0745(8) Uani 1 1 d .
I5 I 0.02948(15) 0.08718(12) -0.1346(2) 0.0820(9) Uani 1 1 d .
I6 I 0.28232(14) 0.09006(12) -0.0927(2) 0.0802(9) Uani 1 1 d .
N1 N 0.340(2) 0.100(2) 0.423(3) 0.099(11) Uani 1 1 d .
N2 N 0.457(4) 0.2500 0.916(6) 0.14(2) Uani 1 2 d S
N3 N 0.540(3) 0.2807(17) 1.061(3) 0.144(19) Uani 1 1 d .
H3 H 0.5669 0.3029 1.1084 0.173 Uiso 0.50 1 calc PR
C1 C 0.305(3) 0.148(2) 0.425(4) 0.100(15) Uani 1 1 d .
H1 H 0.3194 0.1777 0.3742 0.121 Uiso 1 1 calc R
C2 C 0.241(3) 0.155(2) 0.504(4) 0.099(14) Uani 1 1 d .
H2A H 0.2095 0.1884 0.5004 0.119 Uiso 1 1 calc R
C3 C 0.228(3) 0.116(2) 0.582(4) 0.100(14) Uani 1 1 d .
H3A H 0.1924 0.1235 0.6425 0.120 Uiso 1 1 calc R
C4 C 0.266(3) 0.065(2) 0.573(4) 0.101(14) Uani 1 1 d .
H4 H 0.2523 0.0346 0.6239 0.121 Uiso 1 1 calc R
C5 C 0.324(3) 0.055(2) 0.495(4) 0.100(14) Uani 1 1 d .
H5 H 0.3506 0.0200 0.4901 0.119 Uiso 1 1 calc R
C6 C 0.409(3) 0.088(2) 0.350(4) 0.102(14) Uani 1 1 d .
H6A H 0.4339 0.0509 0.3715 0.122 Uiso 1 1 calc R
H6B H 0.4482 0.1187 0.3540 0.122 Uiso 1 1 calc R
C7 C 0.372(3) 0.0839(19) 0.228(4) 0.112(16) Uani 1 1 d .
H7A H 0.4126 0.0754 0.1713 0.168 Uiso 1 1 calc R
H7B H 0.3472 0.1207 0.2089 0.168 Uiso 1 1 calc R
H7C H 0.3324 0.0535 0.2267 0.168 Uiso 1 1 calc R
C8 C 0.489(4) 0.300(3) 0.971(4) 0.14(2) Uani 1 1 d .
H8 H 0.4790 0.3382 0.9505 0.169 Uiso 1 1 calc R
C9 C 0.395(5) 0.2500 0.831(7) 0.14(3) Uani 1 2 d S
H9A H 0.3627 0.2160 0.8473 0.173 Uiso 0.50 1 calc PR
H9B H 0.3627 0.2840 0.8473 0.173 Uiso 0.50 1 calc PR
C10 C 0.408(4) 0.2500 0.719(6) 0.14(3) Uani 1 2 d S
H10A H 0.3573 0.2500 0.6789 0.211 Uiso 1 2 calc SR
H10B H 0.4373 0.2157 0.6976 0.211 Uiso 0.50 1 calc PR
H10C H 0.4373 0.2843 0.6976 0.211 Uiso 0.50 1 calc PR
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'
O O 0.0106 0.0060 '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'
Bi Bi -4.1077 10.2566 '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
I5 Bi1 I6 93.02(8) . .
I5 Bi1 I4 94.21(8) . .
I6 Bi1 I4 92.89(8) . .
I5 Bi1 I1 89.96(7) . .
I6 Bi1 I1 92.02(7) . .
I4 Bi1 I1 173.38(7) . .
I5 Bi1 I2 172.47(8) . .
I6 Bi1 I2 92.07(8) . .
I4 Bi1 I2 91.08(8) . .
I1 Bi1 I2 84.31(7) . .
I5 Bi1 I3 92.78(8) . .
I6 Bi1 I3 171.04(7) . .
I4 Bi1 I3 93.49(7) . .
I1 Bi1 I3 81.16(6) . .
I2 Bi1 I3 81.53(7) . .
Bi1 I1 Bi1 81.51(8) 8_565 .
Bi1 I2 Bi1 80.87(8) . 8_565
Bi1 I3 Bi1 80.68(7) . 8_565
C1 N1 C5 124(4) . .
C1 N1 C6 124(5) . .
C5 N1 C6 112(4) . .
C8 N2 C8 108(7) 8_565 .
C8 N2 C9 126(4) 8_565 .
C8 N2 C9 126(4) . .
N3 N3 C8 108(3) 8_565 .
N3 N3 H3 126.1 8_565 .
C8 N3 H3 126.1 . .
N1 C1 C2 119(5) . .
N1 C1 H1 120.6 . .
C2 C1 H1 120.6 . .
C3 C2 C1 120(5) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 118(5) . .
C2 C3 H3A 120.8 . .
C4 C3 H3A 120.8 . .
C5 C4 C3 122(5) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 N1 116(5) . .
C4 C5 H5 121.9 . .
N1 C5 H5 121.9 . .
N1 C6 C7 102(4) . .
N1 C6 H6A 111.4 . .
C7 C6 H6A 111.4 . .
N1 C6 H6B 111.4 . .
C7 C6 H6B 111.4 . .
H6A C6 H6B 109.2 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 N3 108(6) . .
N2 C8 H8 125.8 . .
N3 C8 H8 125.8 . .
C10 C9 N2 124(8) . .
C10 C9 H9A 106.2 . .
N2 C9 H9A 106.2 . .
C10 C9 H9B 106.2 . .
N2 C9 H9B 106.2 . .
H9A C9 H9B 106.4 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 I5 2.940(3) .
Bi1 I6 2.941(3) .
Bi1 I4 2.952(3) .
Bi1 I1 3.255(2) .
Bi1 I2 3.276(3) .
Bi1 I3 3.282(2) .
I1 Bi1 3.255(2) 8_565
I2 Bi1 3.276(3) 8_565
I3 Bi1 3.282(2) 8_565
N1 C1 1.24(5) .
N1 C5 1.34(5) .
N1 C6 1.45(5) .
N2 C8 1.40(6) 8_565
N2 C8 1.40(6) .
N2 C9 1.41(9) .
N3 N3 1.40(8) 8_565
N3 C8 1.41(6) .
N3 H3 0.8600 .
C1 C2 1.41(5) .
C1 H1 0.9300 .
C2 C3 1.27(5) .
C2 H2A 0.9300 .
C3 C4 1.35(5) .
C3 H3A 0.9300 .
C4 C5 1.33(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.52(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8 0.9300 .
C9 C10 1.29(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
