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_7128377
_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      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  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -5.00  29.00   1.00    7.50    --  -12.17 -99.00 150.00   34
  2  \w    -13.00  23.00   1.00    7.50    --  -12.17 -99.00  30.00   36
  3  \w    -42.00  -5.00   1.00    7.50    --  -12.17 -57.00  90.00   37
  4  \w    -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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0161P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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