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_7230225
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2018-01-08 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.773(4)
_cell_length_b                   7.213(3)
_cell_length_c                   21.910(6)
_cell_measurement_reflns_used    5628
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.7663
_cell_measurement_theta_min      2.8684
_cell_volume                     2075.6(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_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    -15.00  97.00   1.00   28.00    --   15.66  77.00 150.00  112
  2  \w     -6.00  94.00   1.00   28.00    --   15.66  77.00  30.00  100
  3  \w    -56.00  45.00   1.00   28.00    --  -16.67  77.00 -90.00  101
  4  \w    -21.00  27.00   1.00   28.00    --   15.66  57.00 -60.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053015000
_diffrn_orient_matrix_UB_12      -0.0060092000
_diffrn_orient_matrix_UB_13      -0.0311526000
_diffrn_orient_matrix_UB_21      0.0517877000
_diffrn_orient_matrix_UB_22      -0.0255910000
_diffrn_orient_matrix_UB_23      0.0133884000
_diffrn_orient_matrix_UB_31      -0.0143527000
_diffrn_orient_matrix_UB_32      -0.0947686000
_diffrn_orient_matrix_UB_33      -0.0016669000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.766
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.970
_exptl_absorpt_correction_T_max  0.243
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.099
_refine_diff_density_max         3.834
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0260P)^2^+0.0921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4004
_reflns_number_total             4891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00140e3.cif
_cod_data_source_block           pyrbicl100a
_cod_depositor_comments
'Adding full bibliography for 7230223--7230225.cif.'
_cod_database_code               7230225
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C6H14Bi2Cl8N4O2
_reflns_odcompleteness_completeness 99.83
_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              30176
_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 1.127
_oxdiff_exptl_absorpt_empirical_full_min 0.845