#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:12:23 +0300 (Mon, 05 Jul 2021) $
#$Revision: 266999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128377.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_7128377
loop_
_publ_author_name
'Meng, Qian-Ru'
'Xu, Wei-Jian'
'Hu, Wang-Hua'
'Ye, Hui'
'Chen, Xiao-Xian'
'Yuan, Wei'
'Zhang, Wei-Xiong'
'Chen, Xiao-Ming'
_publ_section_title
;
 An unprecedented hexagonal double perovskite organic-inorganic hybrid
 ferroelastic material: (piperidinium)₂[KBiCl₆].
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6292
_journal_page_last               6295
_journal_paper_doi               10.1039/d1cc02085d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Bi Cl6 K, 2(C5 H12 N)'
_chemical_formula_sum            'C10 H24 Bi Cl6 K N2'
_chemical_formula_weight         633.09
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-15 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.632(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.4817(9)
_cell_length_b                   7.7663(4)
_cell_length_c                   7.7181(3)
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      30.0440
_cell_measurement_theta_min      5.1310
_cell_volume                     1047.45(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  29.00   1.00    7.50    --  -12.17 -99.00 150.00   34
  2  ω    -13.00  23.00   1.00    7.50    --  -12.17 -99.00  30.00   36
  3  ω    -42.00  -5.00   1.00    7.50    --  -12.17 -57.00  90.00   37
  4  ω    -37.00  61.00   1.00    7.50    --  -12.17  38.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0242236000
_diffrn_orient_matrix_UB_12      -0.0687312000
_diffrn_orient_matrix_UB_13      -0.0271941000
_diffrn_orient_matrix_UB_21      -0.0111244000
_diffrn_orient_matrix_UB_22      0.0472895000
_diffrn_orient_matrix_UB_23      -0.0751982000
_diffrn_orient_matrix_UB_31      0.0306144000
_diffrn_orient_matrix_UB_32      -0.0371706000
_diffrn_orient_matrix_UB_33      -0.0453505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2527
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_min         3.473
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00152(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1108
_reflns_number_total             1112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02085d3.cif
_cod_data_source_block           cell_transformed_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128376--7128377.cif.'
_cod_database_code               7128377
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H Bi N Cl K'
_chemical_oxdiff_usercomment     MQR-2
_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.
;
_shelx_estimated_absorpt_t_max   0.256
_shelx_estimated_absorpt_t_min   0.256
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) N1(0.5) H1C(0.5) H1D(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), N1(H1C,H1D), C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B), C2(H2A,H2B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.734
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 0.0000 0.0000 0.5000 0.03921(12) Uani 1 4 d S T P . .
K1 K 0.0000 0.0000 0.0000 0.0646(5) Uani 1 4 d S T P . .
Cl2 Cl 0.12532(7) 0.0000 0.71359(15) 0.0625(4) Uani 1 2 d S T P . .
Cl1 Cl 0.05584(6) 0.25005(13) 0.29619(11) 0.0605(3) Uani 1 1 d . . . . .
C1 C 0.1796(5) 0.532(4) 0.5907(8) 0.074(7) Uani 0.5 1 d . . . A -1
H1A H 0.1750 0.4955 0.4706 0.089 Uiso 0.5 1 calc R . . A -1
H1B H 0.1858 0.6558 0.5936 0.089 Uiso 0.5 1 calc R . . A -1
N1 N 0.1091(3) 0.481(12) 0.6856(8) 0.086(11) Uani 0.5 1 d . . . A -1
H1C H 0.0681 0.5274 0.6334 0.103 Uiso 0.5 1 calc R . . A -1
H1D H 0.1038 0.3668 0.6824 0.103 Uiso 0.5 1 calc R . . A -1
C3 C 0.2532(4) 0.514(10) 0.8635(8) 0.091(7) Uani 0.5 1 d . . . A -1
H3A H 0.2978 0.4650 0.9226 0.109 Uiso 0.5 1 calc R . . A -1
H3B H 0.2580 0.6383 0.8642 0.109 Uiso 0.5 1 calc R . . A -1
C5 C 0.1145(4) 0.5393(15) 0.8688(10) 0.075(4) Uani 0.5 1 d . . . A -1
H5A H 0.1193 0.6637 0.8730 0.090 Uiso 0.5 1 calc R . . A -1
H5B H 0.0685 0.5070 0.9283 0.090 Uiso 0.5 1 calc R . . A -1
C4 C 0.1809(5) 0.460(2) 0.9534(9) 0.080(5) Uani 0.5 1 d . . . A -1
H4A H 0.1758 0.3357 0.9494 0.096 Uiso 0.5 1 calc R . . A -1
H4B H 0.1841 0.4949 1.0741 0.096 Uiso 0.5 1 calc R . . A -1
C2 C 0.2467(4) 0.4471(14) 0.6768(8) 0.077(4) Uani 0.5 1 d . . . A -1
H2A H 0.2929 0.4742 0.6156 0.093 Uiso 0.5 1 calc R . . A -1
H2B H 0.2400 0.3231 0.6765 0.093 Uiso 0.5 1 calc R . . A -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'
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'
K K 0.2009 0.2494 '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
_geom_angle_publ_flag
K1 Bi1 K1 180.0 1_556 . ?
Cl2 Bi1 K1 54.08(2) 5_556 . ?
Cl2 Bi1 K1 54.08(2) . 1_556 ?
Cl2 Bi1 K1 125.92(2) . . ?
Cl2 Bi1 K1 125.92(2) 5_556 1_556 ?
Cl2 Bi1 Cl2 180.0 . 5_556 ?
Cl1 Bi1 K1 53.63(2) 5_556 1_556 ?
Cl1 Bi1 K1 126.37(2) 2_556 . ?
Cl1 Bi1 K1 126.37(2) . 1_556 ?
Cl1 Bi1 K1 53.63(2) . . ?
Cl1 Bi1 K1 126.37(2) 6 1_556 ?
Cl1 Bi1 K1 126.37(2) 5_556 . ?
Cl1 Bi1 K1 53.63(2) 2_556 1_556 ?
Cl1 Bi1 K1 53.63(2) 6 . ?
Cl1 Bi1 Cl2 93.16(3) . . ?
Cl1 Bi1 Cl2 93.16(3) 5_556 5_556 ?
Cl1 Bi1 Cl2 93.16(3) 2_556 5_556 ?
Cl1 Bi1 Cl2 93.16(3) 6 . ?
Cl1 Bi1 Cl2 86.84(3) 6 5_556 ?
Cl1 Bi1 Cl2 86.84(3) 2_556 . ?
Cl1 Bi1 Cl2 86.84(3) 5_556 . ?
Cl1 Bi1 Cl2 86.84(3) . 5_556 ?
Cl1 Bi1 Cl1 92.02(4) . 6 ?
Cl1 Bi1 Cl1 87.98(4) 6 5_556 ?
Cl1 Bi1 Cl1 180.00(3) 6 2_556 ?
Cl1 Bi1 Cl1 92.02(4) 2_556 5_556 ?
Cl1 Bi1 Cl1 87.98(4) . 2_556 ?
Cl1 Bi1 Cl1 180.0 . 5_556 ?
Bi1 K1 Bi1 180.0 . 1_554 ?
Cl2 K1 Bi1 43.93(2) 1_554 1_554 ?
Cl2 K1 Bi1 136.07(2) 5_556 1_554 ?
Cl2 K1 Bi1 136.07(2) 1_554 . ?
Cl2 K1 Bi1 43.93(2) 5_556 . ?
Cl2 K1 Cl2 180.00(3) 1_554 5_556 ?
Cl1 K1 Bi1 43.902(16) 2 1_554 ?
Cl1 K1 Bi1 43.902(16) 6 . ?
Cl1 K1 Bi1 136.098(16) . 1_554 ?
Cl1 K1 Bi1 136.098(16) 5 . ?
Cl1 K1 Bi1 136.098(16) 6 1_554 ?
Cl1 K1 Bi1 136.098(16) 2 . ?
Cl1 K1 Bi1 43.902(16) 5 1_554 ?
Cl1 K1 Bi1 43.902(15) . . ?
Cl1 K1 Cl2 72.37(2) . 5_556 ?
Cl1 K1 Cl2 107.63(2) 5 5_556 ?
Cl1 K1 Cl2 107.63(2) 2 5_556 ?
Cl1 K1 Cl2 107.63(2) 6 1_554 ?
Cl1 K1 Cl2 72.37(2) 6 5_556 ?
Cl1 K1 Cl2 72.37(2) 2 1_554 ?
Cl1 K1 Cl2 107.63(2) . 1_554 ?
Cl1 K1 Cl2 72.37(2) 5 1_554 ?
Cl1 K1 Cl1 180.00(3) 6 2 ?
Cl1 K1 Cl1 103.42(4) 5 6 ?
Cl1 K1 Cl1 103.42(4) 2 . ?
Cl1 K1 Cl1 180.0 5 . ?
Cl1 K1 Cl1 76.58(4) 5 2 ?
Cl1 K1 Cl1 76.58(4) 6 . ?
Bi1 Cl2 K1 81.98(3) . 1_556 ?
Bi1 Cl1 K1 82.47(3) . . ?
H1A C1 H1B 108.4 . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C2 C1 N1 108(2) . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 108.1 . . ?
C5 N1 C1 111(3) . . ?
C5 N1 H1C 109.5 . . ?
C5 N1 H1D 109.5 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C4 C3 C2 107(2) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C4 C5 N1 109(2) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 C3 110.0(18) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C1 C2 C3 107.9(18) . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
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 K1 3.85905(14) . ?
Bi1 K1 3.85905(14) 1_556 ?
Bi1 Cl2 2.7040(12) 5_556 ?
Bi1 Cl2 2.7040(12) . ?
Bi1 Cl1 2.6992(9) 6 ?
Bi1 Cl1 2.6992(9) 5_556 ?
Bi1 Cl1 2.6992(9) 2_556 ?
Bi1 Cl1 2.6992(9) . ?
K1 Bi1 3.85905(14) 1_554 ?
K1 Cl2 3.1562(12) 1_554 ?
K1 Cl2 3.1562(12) 5_556 ?
K1 Cl1 3.1342(10) 5 ?
K1 Cl1 3.1342(10) 2 ?
K1 Cl1 3.1342(10) . ?
K1 Cl1 3.1342(10) 6 ?
Cl2 K1 3.1562(12) 1_556 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.50(3) . ?
C1 C2 1.485(16) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 C5 1.49(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.52(2) . ?
C3 C2 1.53(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.453(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
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
C1 N1 C5 C4 -60(6) . . . . ?
N1 C1 C2 C3 -62(4) . . . . ?
N1 C5 C4 C3 61(4) . . . . ?
C4 C3 C2 C1 62(4) . . . . ?
C2 C1 N1 C5 61(6) . . . . ?
C2 C3 C4 C5 -62(4) . . . . ?
