Ferroelasticity and piezoelectricity of organic‒inorganic hybrid materials with a one-dimensional anionic structure: so similar, yet so different
Piecha-Bisiorek, Anna; Mencel, Klaudia; Kinzhybalo, Vasyl; Szota, Aleksandra; Jakubas, Ryszard; Medycki, Wojciech; Zawrocki, Wiktor; CrystEngComm 20 (2018) 2112–; doi:10.1039/C8CE00140E

data_7230223
_publ_section_title
;
 Ferroelasticity and piezoelectricity of organic--inorganic hybrid
 materials with a one-dimensional anionic structure: so similar, yet so
 different
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2112
_journal_paper_doi               10.1039/C8CE00140E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Bi2 Cl8, 2(H2 O), 2(C3 H5 N2)'
_chemical_formula_sum            'C6 H14 Bi2 Cl8 N4 O2'
_chemical_formula_weight         875.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-12-05
_audit_creation_method
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Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
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_audit_update_record
;
2018-01-08 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                71.67(3)
_cell_angle_beta                 89.38(3)
_cell_angle_gamma                77.11(3)
_cell_formula_units_Z            2
_cell_length_a                   7.310(3)
_cell_length_b                   11.315(4)
_cell_length_c                   13.857(5)
_cell_measurement_reflns_used    7456
_cell_measurement_temperature    240.01(10)
_cell_measurement_theta_max      28.8663
_cell_measurement_theta_min      2.8464
_cell_volume                     1058.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      240.01(10)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details
;
  1 omega  -15.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585   77.0000  150.0000 112

  2 omega   -6.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585   77.0000   30.0000 100

  3 omega  -56.00   45.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6741   77.0000  -90.0000 101

  4 omega  -21.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585   57.0000  -60.0000 121

  5 omega  -22.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585   37.0000   60.0000 122

  6 omega  -25.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585  -99.0000   60.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0255483000
_diffrn_orient_matrix_UB_12      -0.0620704000
_diffrn_orient_matrix_UB_13      0.0362826000
_diffrn_orient_matrix_UB_21      -0.0367244000
_diffrn_orient_matrix_UB_22      0.0251460000
_diffrn_orient_matrix_UB_23      0.0389015000
_diffrn_orient_matrix_UB_31      -0.0891219000
_diffrn_orient_matrix_UB_32      -0.0106565000
_diffrn_orient_matrix_UB_33      -0.0095053000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.926
_diffrn_reflns_theta_min         2.854
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.620
_exptl_absorpt_correction_T_max  0.249
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1959
_exptl_crystal_size_mid          0.1456
_exptl_crystal_size_min          0.0917
_refine_diff_density_max         0.857
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0196P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4123
_reflns_number_total             4964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00140e3.cif
_cod_data_source_block           pyrbicla
_cod_depositor_comments
'Adding full bibliography for 7230223--7230225.cif.'
_cod_database_code               7230223
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C6H14N4O2CL8BI2
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.01
 O2-H2A = O2-H2B
 0.85 with sigma of 0.01
 H1B-H1A
 1.387 with sigma of 0.02
 H2B-H2A
 1.387 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C5(H5), N6(H6), N7(H7), C8(H8), C9(H9),
 C10(H10)
;
_shelx_res_checksum              62897
_olex2_submission_special_instructions 'No special instructions were received'