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#$Date: 2020-03-04 08:13:23 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126118.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_7126118
loop_
_publ_author_name
'Li, Hui-Hui'
'Wang, Chang-Feng'
'Wu, Ya-Xing'
'Jiang, Fan'
'Shi, Chao'
'Ye, Heng-Yun'
'Zhang, Yi'
_publ_section_title
;
 Halogen substitution regulates the phase transition temperature and band
 gap of semiconductor compounds.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1697
_journal_page_last               1700
_journal_paper_doi               10.1039/c9cc09477f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C6 Bi Cl3 I6 N3'
_chemical_formula_weight         1190.82
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.247(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2181(14)
_cell_length_b                   8.6303(4)
_cell_length_c                   13.2652(7)
_cell_measurement_reflns_used    5127
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      29.5760
_cell_measurement_theta_min      2.7020
_cell_volume                     2816.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.501
_exptl_absorpt_coefficient_mu    13.116
_exptl_crystal_density_diffrn    2.809
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_refine_diff_density_max         4.470
_refine_diff_density_min         -4.095
_refine_diff_density_rms         0.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.1628
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.5000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5177
_refine_ls_wR_factor_ref         0.5364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2204
_reflns_number_total             2660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09477f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C6  Bi Cl3 I6 N3'
_cod_database_code               7126118
_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.
;
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
Bi1 Bi 0.32808(5) 1.0000 0.30205(9) 0.0574(9) Uani 1 2 d S TU P . .
I3 I 0.24187(10) 1.2538(3) 0.2365(2) 0.0853(11) Uani 1 1 d . U . . .
I4 I 0.33701(17) 1.0000 0.0786(3) 0.0911(13) Uani 1 2 d S TU P . .
I5 I 0.41901(11) 0.7499(3) 0.3791(3) 0.0892(11) Uani 1 1 d . U . . .
I7 I 0.32267(17) 1.0000 0.5319(3) 0.140(2) Uani 1 2 d S TU P . .
C2 C -0.00376(2) 0.5000 0.25366(2) 0.089(9) Uani 1 2 d DS TU P B .
Cl2 Cl 0.0497(3) 0.0000 0.3249(5) 0.0433(16) Uani 1 2 d DS TU P A .
N2 N 0.147(3) 0.0000 0.213(3) 0.130(17) Uani 1 2 d DS TU P . .
C3 C 0.12312(2) 0.0000 0.41285(2) 0.089(9) Uani 1 2 d DS TU P . .
Cl3 Cl 0.0771(6) -0.069(3) 1.0049(14) 0.096(5) Uani 0.5 1 d D U P . .
C5 C 0.15045(2) 0.0000 1.05181(2) 0.107(10) Uani 1 2 d DS TU P . .
C6 C 0.18803(2) 0.0000 0.98846(2) 0.115(12) Uani 1 2 d DS TU P . .
N3 N 0.201(3) 0.0000 0.889(4) 0.142(18) Uani 1 2 d DS TU P . .
N1 N 0.0280(17) 0.5000 0.3697(16) 0.089(10) Uani 1 2 d DS TU P . .
C1 C 0.01879(2) 0.5000 0.16402(2) 0.090(9) Uani 1 2 d DS TU P . .
C4 C 0.13111(2) 0.0000 0.30622(2) 0.099(10) Uani 1 2 d DS TU P A 1
Cl1 Cl 0.0842(4) 0.4414(16) 0.1494(7) 0.067(4) Uani 0.5 1 d D U P B 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
I3 Bi1 I3 91.81(11) 6_575 . ?
I3 Bi1 I4 91.22(8) 6_575 . ?
I3 Bi1 I4 91.22(8) . . ?
I3 Bi1 I7 89.94(8) 6_575 . ?
I3 Bi1 I7 89.94(8) . . ?
I4 Bi1 I7 178.33(10) . . ?
I3 Bi1 I5 90.19(9) 6_575 . ?
I3 Bi1 I5 177.23(8) . . ?
I4 Bi1 I5 90.65(8) . . ?
I7 Bi1 I5 88.14(8) . . ?
I3 Bi1 I5 177.23(8) 6_575 6_575 ?
I3 Bi1 I5 90.19(9) . 6_575 ?
I4 Bi1 I5 90.65(8) . 6_575 ?
I7 Bi1 I5 88.14(8) . 6_575 ?
I5 Bi1 I5 87.75(11) . 6_575 ?
N1 C2 C1 126.4(18) . . ?
C4 C3 Cl2 82.1(2) . . ?
Cl3 Cl3 C5 71.8(7) 6 . ?
C6 C5 Cl3 127.1(5) . 6 ?
C6 C5 Cl3 127.1(6) . . ?
Cl3 C5 Cl3 36.3(14) 6 . ?
N3 C6 C5 154(3) . . ?
C2 C1 Cl1 135.4(3) . 6_565 ?
C2 C1 Cl1 135.5(3) . . ?
Cl1 C1 Cl1 31.5(9) 6_565 . ?
N2 C4 C3 172(3) . . ?
Cl1 Cl1 C1 74.2(4) 6_565 . ?
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
Bi1 I3 3.050(2) 6_575 ?
Bi1 I3 3.050(2) . ?
Bi1 I4 3.053(3) . ?
Bi1 I7 3.101(4) . ?
Bi1 I5 3.115(2) . ?
Bi1 I5 3.115(2) 6_575 ?
C2 N1 1.475(19) . ?
C2 C1 1.50000(7) . ?
Cl2 C3 1.874(6) . ?
N2 C4 1.437(14) . ?
C3 C4 1.50000(7) . ?
Cl3 Cl3 1.18(4) 6 ?
Cl3 C5 1.898(13) . ?
C5 C6 1.50000(6) . ?
C5 Cl3 1.898(13) 6 ?
C6 N3 1.48(2) . ?
C1 Cl1 1.862(9) 6_565 ?
C1 Cl1 1.862(9) . ?
Cl1 Cl1 1.01(3) 6_565 ?
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
Cl3 Cl3 C5 C6 -104.4(6) 6 . . . ?
Cl3 C5 C6 N3 -23.0(9) 6 . . . ?
Cl3 C5 C6 N3 23.0(9) . . . . ?
N1 C2 C1 Cl1 -22.8(6) . . . 6_565 ?
N1 C2 C1 Cl1 22.8(6) . . . . ?
C2 C1 Cl1 Cl1 -106.7(5) . . . 6_565 ?
