An unprecedented hexagonal double perovskite organic-inorganic hybrid ferroelastic material: (piperidinium)<sub>2</sub>[KBiCl<sub>6</sub>].
Meng, Qian-Ru; Xu, Wei-Jian; Hu, Wang-Hua; Ye, Hui; Chen, Xiao-Xian; Yuan, Wei; Zhang, Wei-Xiong; Chen, Xiao-Ming; Chemical communications (Cambridge, England) 57 (2021) 6292–6295; doi:10.1039/d1cc02085d

data_7128376
_publ_section_title
;
 An unprecedented hexagonal double perovskite organic-inorganic hybrid
 ferroelastic material: (piperidinium)<sub>2</sub>[KBiCl<sub>6</sub>].
;
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-08
_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                86.029(5)
_cell_angle_beta                 89.324(5)
_cell_angle_gamma                79.883(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5493(6)
_cell_length_b                   14.0781(8)
_cell_length_c                   7.7339(5)
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    228.00(10)
_cell_measurement_theta_max      29.9180
_cell_measurement_theta_min      4.3120
_cell_volume                     1021.09(11)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      228.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -58.00  39.00   1.00   11.00    --   13.26 -57.00  60.00   97
  2  \w    -20.00  54.00   1.00   11.00    --   13.26 -99.00 -30.00   74
  3  \w    -12.00  82.00   1.00   11.00    --   13.26  57.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0353178000
_diffrn_orient_matrix_UB_12      0.0009940000
_diffrn_orient_matrix_UB_13      0.0477371000
_diffrn_orient_matrix_UB_21      -0.0715225000
_diffrn_orient_matrix_UB_22      0.0402515000
_diffrn_orient_matrix_UB_23      -0.0187741000
_diffrn_orient_matrix_UB_31      -0.0457079000
_diffrn_orient_matrix_UB_32      -0.0638091000
_diffrn_orient_matrix_UB_33      -0.0004679000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6526
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.002
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41425
_exptl_absorpt_correction_type   none
_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    2.059
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3736
_reflns_number_total             4002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02085d3.cif
_cod_data_source_block           cell_transformed
_cod_depositor_comments
'Adding full bibliography for 7128376--7128377.cif.'
_cod_database_code               7128376
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H Bi N Cl K'
_chemical_oxdiff_usercomment     mqr-2
_reflns_odcompleteness_completeness 98.86
_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.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C1(H1C,H1D), C5(H5A,H5B), C2(H2A,H2B), C4(H4A,H4B),
 C10(H10A,H10B), N2(H2C,H2D), C7(H7A,H7B), C9(H9A,H9B), C6(H6A,H6B), C8(H8A,H8B)
;
_shelx_res_checksum              35691
_shelx_hkl_checksum              5811
_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 1.982
_oxdiff_exptl_absorpt_empirical_full_min 0.717