#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:27:50 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/76/7237602.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_7237602
loop_
_publ_author_name
'Wang, Qing'
'Zhang, Yu-Wei'
'Zhang, Wan-Ying'
'Shi, Ping-Ping'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 A high-temperature multiaxial precision time-delayed dielectric switch
 crystal triggered by linear/propeller/ball three-form motion
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2994
_journal_paper_doi               10.1039/C8TC06228E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C15 Bi2 Cl9 N3'
_chemical_formula_weight         945.30
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.7795(9)
_cell_length_b                   9.7795(9)
_cell_length_c                   23.197(5)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    443(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.48
_cell_volume                     1921.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      443(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku saturn 724+'
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.312
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         692
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.1328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3676
_refine_ls_wR_factor_ref         0.3818
_reflns_number_gt                344
_reflns_number_total             692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc06228e2.cif
_cod_data_source_block           2
_cod_database_code               7237602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, 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
N1 N 0.3333 0.6667 0.2500 0.397(10) Uani 1.00 12 d SPD
C1 C 0.24476(13) 0.4895(3) 0.2500 0.397(10) Uani 1.00 4 d SPD
C2 C 0.3333 0.6667 0.19395(7) 0.397(10) Uani 1 6 d SD
C4 C 0.3333 0.6667 0.08187(9) 0.397(10) Uani 1 6 d SD
C3 C 0.3333 0.6667 0.13791(7) 0.397(10) Uani 1 6 d SD
N2 N 1.0000 1.0000 0.2500 0.397(10) Uani 1 12 d SD
C5 C 1.0154(5) 1.1605(2) 0.2500 0.397(10) Uani 0.50 2 d SPD
C6 C 1.0000 1.0000 0.18965(5) 0.397(10) Uani 0.50 6 d SPD
C7 C 1.0000 1.0000 0.13361(7) 0.397(10) Uani 0.50 6 d SPD
C8 C 1.0000 1.0000 0.07756(10) 0.397(10) Uani 0.50 6 d SPD
Bi1 Bi 0.6667 0.3333 0.16774(11) 0.1892(13) Uani 1 6 d SD
Cl1 Cl 0.5452(3) 0.0904(7) 0.2500 0.254(9) Uani 1 4 d SD
Cl2 Cl 0.7919(17) 0.584(3) 0.1109(9) 0.397(10) 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 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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'
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
C2 N1 C2 180.0 14_566 .
C2 N1 C1 90.0 14_566 14_566
C2 N1 C1 90.0 . 14_566
C2 N1 C1 90.000(1) 14_566 3_665
C2 N1 C1 90.000(1) . 3_665
C1 N1 C1 120.000(1) 14_566 3_665
C2 N1 C1 90.0 14_566 .
C2 N1 C1 90.000(1) . .
C1 N1 C1 120.0 14_566 .
C1 N1 C1 120.0 3_665 .
N1 C1 C2 40.91(5) . 14_566
N1 C1 C2 40.91(5) . .
C2 C1 C2 81.83(11) 14_566 .
C3 C2 N1 180.0 . .
C3 C2 C1 130.91(5) . 14_566
N1 C2 C1 49.09(5) . 14_566
C3 C2 C1 130.91(5) . 3_665
N1 C2 C1 49.09(5) . 3_665
C1 C2 C1 81.76(8) 14_566 3_665
C3 C2 C1 130.91(5) . .
N1 C2 C1 49.09(5) . .
C1 C2 C1 81.76(8) 14_566 .
C1 C2 C1 81.76(8) 3_665 .
C4 C3 C2 180.0 . .
C6 N2 C6 180.0 14_676 .
C6 N2 C5 90.000(2) 14_676 20_655
C6 N2 C5 90.000(2) . 20_655
C6 N2 C5 90.000(2) 14_676 14_676
C6 N2 C5 90.000(2) . 14_676
C5 N2 C5 70.0(4) 20_655 14_676
C6 N2 C5 90.0 14_676 9_565
C6 N2 C5 90.0 . 9_565
C5 N2 C5 120.000(3) 20_655 9_565
C5 N2 C5 50.0(4) 14_676 9_565
C6 N2 C5 90.000(2) 14_676 3_765
C6 N2 C5 90.000(2) . 3_765
C5 N2 C5 170.0(4) 20_655 3_765
C5 N2 C5 120.000(1) 14_676 3_765
C5 N2 C5 70.0(4) 9_565 3_765
C6 N2 C5 90.000(1) 14_676 .
C6 N2 C5 90.000(1) . .
C5 N2 C5 50.0(4) 20_655 .
C5 N2 C5 120.000(1) 14_676 .
C5 N2 C5 170.0(4) 9_565 .
C5 N2 C5 120.000(2) 3_765 .
C6 N2 C5 90.000(1) 14_676 7_775
C6 N2 C5 90.000(1) . 7_775
C5 N2 C5 120.0 20_655 7_775
C5 N2 C5 170.0(4) 14_676 7_775
C5 N2 C5 120.000(1) 9_565 7_775
C5 N2 C5 50.0(4) 3_765 7_775
C5 N2 C5 70.0(4) . 7_775
C5 C5 N2 64.99(18) 20_655 .
C5 C5 C5 120.0 20_655 7_775
N2 C5 C5 55.01(18) . 7_775
C7 C6 N2 180.0 . .
C6 C7 C8 180.000(1) . .
Cl2 Bi1 Cl2 94.7(7) 5_665 3_655
Cl2 Bi1 Cl2 94.7(7) 5_665 .
Cl2 Bi1 Cl2 94.7(7) 3_655 .
Cl2 Bi1 Cl1 92.7(4) 5_665 3_655
Cl2 Bi1 Cl1 169.0(5) 3_655 3_655
Cl2 Bi1 Cl1 92.7(4) . 3_655
Cl2 Bi1 Cl1 92.7(4) 5_665 .
Cl2 Bi1 Cl1 92.7(4) 3_655 .
Cl2 Bi1 Cl1 169.0(5) . .
Cl1 Bi1 Cl1 78.83(14) 3_655 .
Cl2 Bi1 Cl1 169.0(5) 5_665 14_666
Cl2 Bi1 Cl1 92.7(4) 3_655 14_666
Cl2 Bi1 Cl1 92.7(4) . 14_666
Cl1 Bi1 Cl1 78.83(14) 3_655 14_666
Cl1 Bi1 Cl1 78.83(14) . 14_666
Bi1 Cl1 Bi1 85.70(18) 14_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.3002(16) 14_566
N1 C2 1.3002(16) .
N1 C1 1.500(2) 14_566
N1 C1 1.500(2) 3_665
N1 C1 1.500(2) .
C1 C2 1.985(2) 14_566
C1 C2 1.985(2) .
C2 C3 1.300(2) .
C2 C1 1.985(2) 14_566
C2 C1 1.985(2) 3_665
C4 C3 1.300(3) .
N2 C6 1.4000(13) 14_676
N2 C6 1.4000(13) .
N2 C5 1.500(3) 20_655
N2 C5 1.500(3) 14_676
N2 C5 1.500(3) 9_565
N2 C5 1.500(3) 3_765
N2 C5 1.500(3) .
N2 C5 1.500(3) 7_775
C5 C5 1.268(10) 20_655
C5 C5 1.720(6) 7_775
C6 C7 1.300(2) .
C7 C8 1.300(3) .
Bi1 Cl2 2.50(3) 5_665
Bi1 Cl2 2.50(3) 3_655
Bi1 Cl2 2.50(3) .
Bi1 Cl1 2.806(4) 3_655
Bi1 Cl1 2.806(4) .
Bi1 Cl1 2.806(4) 14_666
Cl1 Bi1 2.806(4) 14_666
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_4
C2 N1 C1 C2 180.0 . 14_566
C1 N1 C1 C2 -90.0 14_566 14_566
C1 N1 C1 C2 90.0 3_665 14_566
C2 N1 C1 C2 180.0 14_566 .
C1 N1 C1 C2 90.0 14_566 .
C1 N1 C1 C2 -90.0 3_665 .
C2 N1 C2 C3 0(49) 14_566 .
C1 N1 C2 C3 -120(65) 14_566 .
C1 N1 C2 C3 120(40) 3_665 .
C1 N1 C2 C3 0(40) . .
C2 N1 C2 C1 59(44) 14_566 14_566
C1 N1 C2 C1 -120.0 3_665 14_566
C1 N1 C2 C1 120.0 . 14_566
C2 N1 C2 C1 179(44) 14_566 3_665
C1 N1 C2 C1 120.0 14_566 3_665
C1 N1 C2 C1 -120.0 . 3_665
C2 N1 C2 C1 -61(55) 14_566 .
C1 N1 C2 C1 -120.0 14_566 .
C1 N1 C2 C1 120.0 3_665 .
N1 C1 C2 C3 180.0 . .
C2 C1 C2 C3 180.0 14_566 .
C2 C1 C2 N1 0.0 14_566 .
N1 C1 C2 C1 -41.40(3) . 14_566
C2 C1 C2 C1 -41.40(3) 14_566 14_566
N1 C1 C2 C1 41.40(3) . 3_665
C2 C1 C2 C1 41.40(3) 14_566 3_665
N1 C2 C3 C4 0(51) . .
C1 C2 C3 C4 0(47) 14_566 .
C1 C2 C3 C4 0(61) 3_665 .
C1 C2 C3 C4 0(57) . .
C6 N2 C5 C5 90.0 14_676 20_655
C6 N2 C5 C5 -90.0 . 20_655
C5 N2 C5 C5 0.0 14_676 20_655
C5 N2 C5 C5 0.0 9_565 20_655
C5 N2 C5 C5 180.0 3_765 20_655
C5 N2 C5 C5 180.0 7_775 20_655
C6 N2 C5 C5 -90.0 14_676 7_775
C6 N2 C5 C5 90.0 . 7_775
C5 N2 C5 C5 180.0 20_655 7_775
C5 N2 C5 C5 180.0 14_676 7_775
C5 N2 C5 C5 180.0 9_565 7_775
C5 N2 C5 C5 0.0 3_765 7_775
C6 N2 C6 C7 0(40) 14_676 .
C5 N2 C6 C7 -178(56) 20_655 .
C5 N2 C6 C7 112(44) 14_676 .
C5 N2 C6 C7 62(44) 9_565 .
C5 N2 C6 C7 -8(44) 3_765 .
C5 N2 C6 C7 -128(56) . .
C5 N2 C6 C7 -58(56) 7_775 .
N2 C6 C7 C8 0(49) . .
Cl2 Bi1 Cl1 Bi1 132.6(3) 5_665 14_666
Cl2 Bi1 Cl1 Bi1 -132.6(3) 3_655 14_666
Cl2 Bi1 Cl1 Bi1 0.000(7) . 14_666
Cl1 Bi1 Cl1 Bi1 40.33(5) 3_655 14_666
Cl1 Bi1 Cl1 Bi1 -40.33(5) 14_666 14_666
